REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1gvw_1_A DATA FIRST_RESID 1 DATA SEQUENCE STGSATTTPI DSLDDAYITP VQIGTPAQTL NLDFDTGSSD LWVFSSETTA DATA SEQUENCE SEVXXQTIYT PSKSTTAKLL SGATWSISYG DGSSSSGDVY TDTVSVGGLT DATA SEQUENCE VTGQAVESAK KVSSSFTEDS TIDGLLGLAF STLNTVSPTQ QKTFFDNAKA DATA SEQUENCE SLDSPVFTAD LGYHAPGTYN FGFIDTTAYT GSITYTAVST KQGFWEWTST DATA SEQUENCE GYAVGSGTFK STSIDGIADT GTTLLYLPAT VVSAYWAQVS GAKSSSSVGG DATA SEQUENCE YVFPcSATLP SFTFGVGSAR IVIPGDYIDF GPISTGSSSc FGGIQSSAGI DATA SEQUENCE GINIFGDVAL KAAFVVFNGA TTPTLGFASK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.684 174.600 0.141 0.000 1.055 1 S CA 0.000 58.249 58.200 0.082 0.000 1.107 1 S CB 0.000 63.242 63.200 0.069 0.000 0.593 2 T N -1.631 113.016 114.554 0.156 0.000 2.864 2 T HA 0.923 5.258 4.350 -0.025 0.000 0.299 2 T C -0.001 174.872 174.700 0.288 0.000 1.166 2 T CA -0.393 61.872 62.100 0.275 0.000 1.007 2 T CB 1.291 70.294 68.868 0.224 0.000 1.219 2 T HN 1.866 nan 8.240 nan 0.000 0.506 3 G N -0.571 108.500 108.800 0.451 0.000 2.619 3 G HA2 0.631 4.576 3.960 -0.025 0.000 0.296 3 G HA3 0.631 4.576 3.960 -0.025 0.000 0.296 3 G C -1.430 173.792 174.900 0.537 0.000 1.334 3 G CA -0.809 44.539 45.100 0.414 0.000 0.934 3 G HN 0.958 nan 8.290 nan 0.000 0.476 4 S N -0.834 115.105 115.700 0.398 0.000 2.720 4 S HA 0.750 5.205 4.470 -0.025 0.000 0.278 4 S C -0.507 174.243 174.600 0.250 0.000 1.172 4 S CA 0.024 58.446 58.200 0.370 0.000 1.019 4 S CB 0.875 64.304 63.200 0.383 0.000 1.049 4 S HN 1.730 nan 8.310 nan 0.000 0.483 5 A N 3.366 126.325 122.820 0.232 0.000 2.435 5 A HA 0.813 5.118 4.320 -0.025 0.000 0.304 5 A C -0.173 177.462 177.584 0.085 0.000 1.064 5 A CA -0.672 51.447 52.037 0.137 0.000 0.727 5 A CB 1.542 20.611 19.000 0.116 0.000 1.284 5 A HN 0.635 nan 8.150 nan 0.000 0.415 6 T N 1.675 116.251 114.554 0.037 0.000 2.817 6 T HA 0.484 4.819 4.350 -0.025 0.000 0.293 6 T C 0.151 174.839 174.700 -0.019 0.000 0.964 6 T CA 0.350 62.459 62.100 0.014 0.000 1.085 6 T CB 0.839 69.717 68.868 0.017 0.000 0.921 6 T HN 0.686 nan 8.240 nan 0.000 0.502 7 T N 2.872 117.419 114.554 -0.012 0.000 2.797 7 T HA 0.571 4.906 4.350 -0.025 0.000 0.279 7 T C -0.636 174.114 174.700 0.083 0.000 0.991 7 T CA -0.478 61.628 62.100 0.011 0.000 0.979 7 T CB 0.730 69.617 68.868 0.032 0.000 0.943 7 T HN 0.572 nan 8.240 nan 0.000 0.444 8 T N 7.118 121.730 114.554 0.096 0.000 2.861 8 T HA 0.564 4.899 4.350 -0.025 0.000 0.287 8 T C -2.746 171.957 174.700 0.005 0.000 1.003 8 T CA -1.249 60.891 62.100 0.068 0.000 0.977 8 T CB 1.758 70.629 68.868 0.004 0.000 0.996 8 T HN 0.399 nan 8.240 nan 0.000 0.448 9 P HA 0.169 nan 4.420 nan 0.000 0.268 9 P C 1.066 178.231 177.300 -0.226 0.000 1.205 9 P CA -0.313 62.528 63.100 -0.432 0.000 0.771 9 P CB 0.337 31.792 31.700 -0.409 0.000 0.858 10 I N -0.623 119.815 120.570 -0.219 0.000 2.928 10 I HA 0.049 4.204 4.170 -0.025 0.000 0.266 10 I C 0.050 176.109 176.117 -0.097 0.000 1.234 10 I CA 0.694 61.923 61.300 -0.117 0.000 1.483 10 I CB -0.419 37.533 38.000 -0.080 0.000 1.097 10 I HN 0.215 nan 8.210 nan 0.000 0.455 11 D N -0.397 119.933 120.400 -0.116 0.000 2.692 11 D HA 0.093 4.718 4.640 -0.025 0.000 0.303 11 D C 0.475 176.724 176.300 -0.085 0.000 1.278 11 D CA -0.018 53.931 54.000 -0.085 0.000 0.852 11 D CB 0.729 41.490 40.800 -0.066 0.000 1.375 11 D HN -0.077 nan 8.370 nan 0.000 0.453 12 S N -0.933 114.726 115.700 -0.069 0.000 2.555 12 S HA 0.008 4.463 4.470 -0.025 0.000 0.230 12 S C 1.334 175.930 174.600 -0.006 0.000 0.978 12 S CA 0.225 58.396 58.200 -0.047 0.000 0.934 12 S CB -0.577 62.571 63.200 -0.087 0.000 0.766 12 S HN 0.490 nan 8.310 nan 0.000 0.533 13 L N 0.647 121.817 121.223 -0.088 0.000 2.607 13 L HA 0.259 4.584 4.340 -0.025 0.000 0.228 13 L C -0.292 176.491 176.870 -0.145 0.000 1.123 13 L CA -0.084 54.640 54.840 -0.194 0.000 0.890 13 L CB -0.450 41.323 42.059 -0.476 0.000 1.103 13 L HN 0.104 nan 8.230 nan 0.000 0.468 14 D N 0.418 120.713 120.400 -0.174 0.000 2.723 14 D HA -0.212 4.413 4.640 -0.025 0.000 0.236 14 D C 0.806 177.085 176.300 -0.035 0.000 1.138 14 D CA 0.711 54.556 54.000 -0.258 0.000 0.676 14 D CB -0.827 39.809 40.800 -0.272 0.000 1.069 14 D HN 0.321 nan 8.370 nan 0.000 0.430 15 D N -0.815 119.598 120.400 0.022 0.000 2.178 15 D HA 0.057 4.682 4.640 -0.025 0.000 0.202 15 D C 1.050 177.396 176.300 0.077 0.000 0.974 15 D CA 1.736 55.831 54.000 0.159 0.000 0.841 15 D CB 0.362 41.242 40.800 0.132 0.000 0.953 15 D HN 0.536 nan 8.370 nan 0.000 0.478 16 A N -1.003 121.779 122.820 -0.063 0.000 2.564 16 A HA 0.553 4.858 4.320 -0.025 0.000 0.291 16 A C -1.943 175.513 177.584 -0.213 0.000 1.102 16 A CA -0.689 51.351 52.037 0.005 0.000 0.660 16 A CB 0.783 19.824 19.000 0.067 0.000 1.283 16 A HN -0.005 nan 8.150 nan 0.000 0.430 17 Y N -0.289 120.038 120.300 0.045 0.000 2.462 17 Y HA 0.662 5.197 4.550 -0.026 0.000 0.346 17 Y C 0.262 176.160 175.900 -0.005 0.000 0.976 17 Y CA -0.619 57.493 58.100 0.020 0.000 1.044 17 Y CB 1.890 40.375 38.460 0.042 0.000 1.230 17 Y HN 0.739 nan 8.280 nan 0.000 0.455 18 I N -0.618 119.993 120.570 0.070 0.000 2.603 18 I HA 0.888 5.043 4.170 -0.025 0.000 0.300 18 I C -0.874 175.181 176.117 -0.102 0.000 1.017 18 I CA -0.700 60.586 61.300 -0.023 0.000 1.098 18 I CB 2.378 40.356 38.000 -0.038 0.000 1.279 18 I HN 0.454 nan 8.210 nan 0.000 0.437 19 T N 4.159 118.569 114.554 -0.241 0.000 2.921 19 T HA 0.484 4.819 4.350 -0.025 0.000 0.297 19 T C -2.773 171.790 174.700 -0.229 0.000 1.013 19 T CA -1.191 60.676 62.100 -0.389 0.000 0.990 19 T CB 1.945 70.142 68.868 -1.119 0.000 1.023 19 T HN 0.445 nan 8.240 nan 0.000 0.447 20 P HA 0.447 nan 4.420 nan 0.000 0.275 20 P C -1.116 176.148 177.300 -0.060 0.000 1.227 20 P CA -0.452 62.602 63.100 -0.077 0.000 0.781 20 P CB 0.626 32.295 31.700 -0.051 0.000 0.906 21 V N 3.486 123.362 119.914 -0.063 0.000 2.623 21 V HA 0.266 4.371 4.120 -0.025 0.000 0.304 21 V C -0.379 175.656 176.094 -0.098 0.000 1.054 21 V CA -0.640 61.600 62.300 -0.100 0.000 0.882 21 V CB 1.902 33.642 31.823 -0.139 0.000 1.002 21 V HN 0.351 nan 8.190 nan 0.000 0.424 22 Q N 4.028 123.772 119.800 -0.094 0.000 2.303 22 Q HA 0.676 5.001 4.340 -0.025 0.000 0.257 22 Q C -0.848 175.103 176.000 -0.083 0.000 0.941 22 Q CA 0.197 55.963 55.803 -0.063 0.000 0.931 22 Q CB 1.605 30.324 28.738 -0.032 0.000 1.215 22 Q HN 0.667 nan 8.270 nan 0.000 0.437 23 I N 2.005 122.528 120.570 -0.078 0.000 2.436 23 I HA 0.767 4.922 4.170 -0.025 0.000 0.289 23 I C 0.515 176.634 176.117 0.003 0.000 1.010 23 I CA -0.638 60.590 61.300 -0.119 0.000 1.098 23 I CB 1.653 39.457 38.000 -0.326 0.000 1.266 23 I HN 0.699 nan 8.210 nan 0.000 0.434 24 G N 4.212 113.029 108.800 0.028 0.000 2.685 24 G HA2 -0.119 3.826 3.960 -0.025 0.000 0.387 24 G HA3 -0.119 3.826 3.960 -0.025 0.000 0.387 24 G C -0.640 174.296 174.900 0.060 0.000 1.324 24 G CA -0.859 44.299 45.100 0.097 0.000 0.878 24 G HN 0.589 nan 8.290 nan 0.000 0.527 25 T N 3.285 117.874 114.554 0.058 0.000 2.890 25 T HA 0.653 4.988 4.350 -0.025 0.000 0.295 25 T C -2.307 172.411 174.700 0.030 0.000 0.993 25 T CA -0.444 61.679 62.100 0.037 0.000 0.979 25 T CB 2.431 71.318 68.868 0.033 0.000 0.967 25 T HN 0.680 nan 8.240 nan 0.000 0.441 26 P HA 0.288 nan 4.420 nan 0.000 0.270 26 P C -0.289 177.029 177.300 0.030 0.000 1.223 26 P CA -0.490 62.624 63.100 0.022 0.000 0.785 26 P CB 0.442 32.151 31.700 0.016 0.000 0.923 27 A N 2.534 125.369 122.820 0.024 0.000 2.540 27 A HA 0.016 4.321 4.320 -0.025 0.000 0.239 27 A C 0.280 177.882 177.584 0.030 0.000 1.061 27 A CA 0.243 52.294 52.037 0.024 0.000 0.758 27 A CB -0.614 18.392 19.000 0.011 0.000 0.991 27 A HN 0.530 nan 8.150 nan 0.000 0.502 28 Q N 1.530 121.356 119.800 0.044 0.000 2.347 28 Q HA 0.359 4.684 4.340 -0.025 0.000 0.262 28 Q C -0.783 175.229 176.000 0.020 0.000 0.980 28 Q CA -0.260 55.574 55.803 0.052 0.000 0.867 28 Q CB 1.666 30.478 28.738 0.122 0.000 1.242 28 Q HN 0.700 nan 8.270 nan 0.000 0.453 29 T N 3.675 118.232 114.554 0.006 0.000 2.743 29 T HA 0.426 4.761 4.350 -0.025 0.000 0.293 29 T C -0.558 174.131 174.700 -0.018 0.000 0.945 29 T CA -0.330 61.761 62.100 -0.015 0.000 1.030 29 T CB 0.247 69.106 68.868 -0.015 0.000 0.912 29 T HN 0.208 nan 8.240 nan 0.000 0.483 30 L N 3.882 125.082 121.223 -0.038 0.000 2.341 30 L HA 0.447 4.772 4.340 -0.025 0.000 0.267 30 L C 0.245 177.080 176.870 -0.059 0.000 1.009 30 L CA -0.500 54.314 54.840 -0.044 0.000 0.819 30 L CB 1.713 43.743 42.059 -0.048 0.000 1.323 30 L HN 0.559 nan 8.230 nan 0.000 0.425 31 N N 2.442 121.104 118.700 -0.063 0.000 2.439 31 N HA 0.574 5.299 4.740 -0.025 0.000 0.249 31 N C -1.277 174.190 175.510 -0.071 0.000 1.003 31 N CA -0.417 52.592 53.050 -0.067 0.000 0.942 31 N CB 0.823 39.272 38.487 -0.063 0.000 1.115 31 N HN 0.331 nan 8.380 nan 0.000 0.505 32 L N 0.849 122.040 121.223 -0.052 0.000 2.331 32 L HA 0.392 4.717 4.340 -0.025 0.000 0.275 32 L C -0.056 176.834 176.870 0.033 0.000 1.022 32 L CA -0.980 53.836 54.840 -0.041 0.000 0.812 32 L CB 1.403 43.436 42.059 -0.042 0.000 1.257 32 L HN 0.416 nan 8.230 nan 0.000 0.435 33 D N 1.934 122.339 120.400 0.009 0.000 2.393 33 D HA 0.158 4.783 4.640 -0.025 0.000 0.232 33 D C -0.650 175.737 176.300 0.145 0.000 1.192 33 D CA -0.258 53.787 54.000 0.076 0.000 0.882 33 D CB 0.298 41.126 40.800 0.046 0.000 1.038 33 D HN 0.004 nan 8.370 nan 0.000 0.499 34 F N 2.584 122.432 119.950 -0.170 0.000 2.506 34 F HA 0.176 4.688 4.527 -0.025 0.000 0.371 34 F C 0.928 176.629 175.800 -0.165 0.000 1.078 34 F CA -0.596 57.216 58.000 -0.312 0.000 1.195 34 F CB 0.470 39.024 39.000 -0.743 0.000 1.099 34 F HN 0.240 nan 8.300 nan 0.000 0.548 35 D N 1.979 122.370 120.400 -0.015 0.000 2.421 35 D HA 0.118 4.743 4.640 -0.025 0.000 0.254 35 D C 0.839 177.187 176.300 0.080 0.000 1.238 35 D CA -0.341 53.704 54.000 0.075 0.000 0.919 35 D CB 0.920 41.786 40.800 0.111 0.000 1.152 35 D HN 0.514 nan 8.370 nan 0.000 0.552 36 T N -0.093 114.517 114.554 0.093 0.000 3.163 36 T HA 0.093 4.428 4.350 -0.025 0.000 0.260 36 T C 1.487 176.430 174.700 0.404 0.000 1.156 36 T CA 0.499 62.698 62.100 0.164 0.000 1.072 36 T CB 0.077 68.925 68.868 -0.033 0.000 0.937 36 T HN 0.306 nan 8.240 nan 0.000 0.528 37 G N 0.655 109.676 108.800 0.367 0.000 3.233 37 G HA2 0.447 4.391 3.960 -0.025 0.000 0.234 37 G HA3 0.447 4.391 3.960 -0.025 0.000 0.234 37 G C 0.296 175.506 174.900 0.518 0.000 1.137 37 G CA 0.119 45.502 45.100 0.473 0.000 0.763 37 G HN 0.791 nan 8.290 nan 0.000 0.549 38 S N -1.920 114.015 115.700 0.392 0.000 2.688 38 S HA 0.654 5.109 4.470 -0.025 0.000 0.275 38 S C -0.237 174.493 174.600 0.217 0.000 1.175 38 S CA -0.326 58.079 58.200 0.342 0.000 0.818 38 S CB 1.766 65.242 63.200 0.461 0.000 1.157 38 S HN -0.033 nan 8.310 nan 0.000 0.482 39 S N 0.122 115.918 115.700 0.159 0.000 3.031 39 S HA 0.398 4.853 4.470 -0.025 0.000 0.253 39 S C -1.526 173.101 174.600 0.045 0.000 0.996 39 S CA -0.439 57.811 58.200 0.084 0.000 1.098 39 S CB -0.080 63.161 63.200 0.069 0.000 1.042 39 S HN 0.684 nan 8.310 nan 0.000 0.593 40 D N 1.589 122.030 120.400 0.069 0.000 2.256 40 D HA 0.388 5.013 4.640 -0.025 0.000 0.246 40 D C -0.879 175.394 176.300 -0.046 0.000 1.042 40 D CA -0.332 53.673 54.000 0.008 0.000 0.841 40 D CB 1.493 42.328 40.800 0.057 0.000 1.223 40 D HN 0.108 nan 8.370 nan 0.000 0.470 41 L N 4.722 125.856 121.223 -0.148 0.000 2.272 41 L HA 0.454 4.779 4.340 -0.025 0.000 0.284 41 L C -1.134 175.592 176.870 -0.240 0.000 1.045 41 L CA -0.568 54.138 54.840 -0.224 0.000 0.842 41 L CB 0.047 41.971 42.059 -0.224 0.000 1.224 41 L HN 0.476 nan 8.230 nan 0.000 0.430 42 W N 5.970 127.056 121.300 -0.356 0.000 2.844 42 W HA 0.720 5.365 4.660 -0.025 0.000 0.340 42 W C -1.809 174.592 176.519 -0.197 0.000 1.093 42 W CA -1.029 56.050 57.345 -0.442 0.000 1.212 42 W CB 1.158 30.147 29.460 -0.785 0.000 1.422 42 W HN 0.245 nan 8.180 nan 0.000 0.515 43 V N -0.158 119.879 119.914 0.205 0.000 2.925 43 V HA 0.558 4.663 4.120 -0.025 0.000 0.311 43 V C -0.727 175.623 176.094 0.427 0.000 1.104 43 V CA -1.282 61.102 62.300 0.141 0.000 0.954 43 V CB 1.682 33.538 31.823 0.054 0.000 1.022 43 V HN 0.503 nan 8.190 nan 0.000 0.427 44 F N 2.525 122.625 119.950 0.250 0.000 2.602 44 F HA 0.538 5.049 4.527 -0.025 0.000 0.367 44 F C 1.097 177.028 175.800 0.218 0.000 1.126 44 F CA 1.729 59.886 58.000 0.262 0.000 1.321 44 F CB 0.952 40.056 39.000 0.173 0.000 1.094 44 F HN 0.977 nan 8.300 nan 0.000 0.594 45 S N 0.173 116.075 115.700 0.337 0.000 2.671 45 S HA 0.354 4.809 4.470 -0.025 0.000 0.277 45 S C 0.621 175.307 174.600 0.143 0.000 1.165 45 S CA -0.140 58.199 58.200 0.232 0.000 0.822 45 S CB 1.039 64.381 63.200 0.237 0.000 1.150 45 S HN 0.635 nan 8.310 nan 0.000 0.479 46 S N 0.760 116.489 115.700 0.048 0.000 2.465 46 S HA -0.055 4.399 4.470 -0.025 0.000 0.241 46 S C 0.989 175.614 174.600 0.042 0.000 1.000 46 S CA 1.272 59.486 58.200 0.022 0.000 0.964 46 S CB -0.659 62.513 63.200 -0.046 0.000 0.763 46 S HN 0.752 nan 8.310 nan 0.000 0.512 47 E N 1.055 121.294 120.200 0.065 0.000 2.385 47 E HA 0.045 4.380 4.350 -0.025 0.000 0.194 47 E C -0.080 176.560 176.600 0.066 0.000 1.013 47 E CA 0.295 56.738 56.400 0.072 0.000 0.866 47 E CB -0.033 29.730 29.700 0.106 0.000 0.832 47 E HN 0.456 nan 8.360 nan 0.000 0.500 48 T N 2.196 116.803 114.554 0.088 0.000 2.888 48 T HA 0.030 4.365 4.350 -0.025 0.000 0.301 48 T C 0.220 174.958 174.700 0.063 0.000 1.001 48 T CA -0.005 62.134 62.100 0.066 0.000 1.147 48 T CB 0.980 69.909 68.868 0.102 0.000 0.931 48 T HN -0.046 nan 8.240 nan 0.000 0.541 49 T N 3.513 118.087 114.554 0.033 0.000 2.765 49 T HA 0.067 4.402 4.350 -0.025 0.000 0.275 49 T C 1.642 176.381 174.700 0.065 0.000 1.007 49 T CA 0.136 62.257 62.100 0.035 0.000 1.175 49 T CB 0.238 69.116 68.868 0.016 0.000 0.993 49 T HN 0.740 nan 8.240 nan 0.000 0.510 50 A N 3.888 126.743 122.820 0.058 0.000 1.933 50 A HA -0.107 4.198 4.320 -0.025 0.000 0.218 50 A C 2.470 180.100 177.584 0.077 0.000 1.175 50 A CA 1.724 53.804 52.037 0.071 0.000 0.628 50 A CB -0.781 18.249 19.000 0.051 0.000 0.814 50 A HN 0.900 nan 8.150 nan 0.000 0.444 51 S N -0.171 115.566 115.700 0.063 0.000 2.474 51 S HA -0.117 4.338 4.470 -0.025 0.000 0.235 51 S C 1.225 175.878 174.600 0.088 0.000 0.997 51 S CA 1.293 59.531 58.200 0.063 0.000 0.949 51 S CB -0.344 62.884 63.200 0.045 0.000 0.766 51 S HN 0.701 nan 8.310 nan 0.000 0.517 52 E N 0.544 120.809 120.200 0.109 0.000 2.474 52 E HA 0.221 4.556 4.350 -0.025 0.000 0.195 52 E C -0.078 176.686 176.600 0.272 0.000 1.039 52 E CA -0.159 56.334 56.400 0.156 0.000 0.881 52 E CB 0.526 30.293 29.700 0.111 0.000 0.970 52 E HN 0.368 nan 8.360 nan 0.000 0.486 57 T N 1.929 116.412 114.554 -0.120 0.000 2.856 57 T HA 0.701 5.036 4.350 -0.025 0.000 0.292 57 T C 0.040 174.755 174.700 0.024 0.000 0.980 57 T CA -0.444 61.634 62.100 -0.037 0.000 1.091 57 T CB -0.043 68.808 68.868 -0.028 0.000 0.936 57 T HN 0.469 nan 8.240 nan 0.000 0.503 58 I N 0.433 121.048 120.570 0.074 0.000 2.648 58 I HA 0.643 4.798 4.170 -0.025 0.000 0.304 58 I C -0.844 175.370 176.117 0.162 0.000 1.009 58 I CA -1.447 59.946 61.300 0.155 0.000 1.114 58 I CB 1.317 39.408 38.000 0.151 0.000 1.293 58 I HN 0.441 nan 8.210 nan 0.000 0.449 59 Y N 3.695 124.026 120.300 0.052 0.000 2.336 59 Y HA 0.450 4.985 4.550 -0.025 0.000 0.335 59 Y C -0.453 175.437 175.900 -0.016 0.000 1.046 59 Y CA -0.395 57.709 58.100 0.005 0.000 1.198 59 Y CB 1.184 39.643 38.460 -0.002 0.000 1.182 59 Y HN 0.649 nan 8.280 nan 0.000 0.502 60 T N 10.115 124.404 114.554 -0.442 0.000 2.947 60 T HA 0.204 4.539 4.350 -0.025 0.000 0.337 60 T C -1.926 172.299 174.700 -0.792 0.000 1.139 60 T CA -1.250 60.558 62.100 -0.487 0.000 0.992 60 T CB 1.075 69.816 68.868 -0.212 0.000 1.043 60 T HN 0.518 nan 8.240 nan 0.000 0.498 61 P HA -0.120 nan 4.420 nan 0.000 0.218 61 P C 1.639 178.682 177.300 -0.428 0.000 1.148 61 P CA 0.896 63.421 63.100 -0.958 0.000 0.822 61 P CB 0.035 30.929 31.700 -1.343 0.000 0.784 62 S N -1.115 114.405 115.700 -0.300 0.000 2.547 62 S HA -0.007 4.448 4.470 -0.025 0.000 0.235 62 S C 1.553 176.089 174.600 -0.106 0.000 0.980 62 S CA 0.566 58.683 58.200 -0.138 0.000 0.941 62 S CB -0.703 62.443 63.200 -0.090 0.000 0.763 62 S HN 0.084 nan 8.310 nan 0.000 0.532 63 K N 1.319 121.637 120.400 -0.137 0.000 2.374 63 K HA 0.259 4.564 4.320 -0.025 0.000 0.196 63 K C 0.245 176.815 176.600 -0.050 0.000 1.023 63 K CA 0.057 56.297 56.287 -0.079 0.000 1.103 63 K CB 0.539 32.996 32.500 -0.073 0.000 0.848 63 K HN 0.365 nan 8.250 nan 0.000 0.528 64 S N 1.204 116.870 115.700 -0.057 0.000 2.438 64 S HA 0.114 4.569 4.470 -0.025 0.000 0.316 64 S C 1.179 175.789 174.600 0.016 0.000 1.084 64 S CA -0.492 57.711 58.200 0.005 0.000 1.107 64 S CB 1.154 64.390 63.200 0.060 0.000 0.981 64 S HN 0.345 nan 8.310 nan 0.000 0.466 65 T N 1.211 115.779 114.554 0.024 0.000 2.962 65 T HA -0.103 4.231 4.350 -0.025 0.000 0.270 65 T C 1.457 176.181 174.700 0.040 0.000 1.088 65 T CA 1.551 63.667 62.100 0.026 0.000 1.127 65 T CB -0.769 68.112 68.868 0.022 0.000 0.883 65 T HN 0.692 nan 8.240 nan 0.000 0.493 66 T N -0.644 113.941 114.554 0.051 0.000 3.086 66 T HA 0.611 4.946 4.350 -0.025 0.000 0.250 66 T C 0.838 175.592 174.700 0.090 0.000 1.074 66 T CA -0.035 62.101 62.100 0.061 0.000 0.988 66 T CB -0.181 68.719 68.868 0.053 0.000 0.988 66 T HN 0.584 nan 8.240 nan 0.000 0.530 67 A N 1.813 124.699 122.820 0.110 0.000 2.440 67 A HA 0.528 4.833 4.320 -0.025 0.000 0.251 67 A C 0.110 177.822 177.584 0.213 0.000 1.089 67 A CA -0.323 51.822 52.037 0.180 0.000 0.779 67 A CB 0.228 19.305 19.000 0.129 0.000 1.022 67 A HN 0.475 nan 8.150 nan 0.000 0.492 68 K N 1.821 122.380 120.400 0.264 0.000 2.397 68 K HA 0.393 4.698 4.320 -0.025 0.000 0.253 68 K C -1.298 175.395 176.600 0.156 0.000 0.932 68 K CA -0.822 55.575 56.287 0.185 0.000 0.795 68 K CB 2.196 34.752 32.500 0.094 0.000 1.159 68 K HN 0.568 nan 8.250 nan 0.000 0.424 69 L N 3.725 124.948 121.223 -0.001 0.000 2.410 69 L HA 0.128 4.453 4.340 -0.025 0.000 0.273 69 L C -0.670 176.090 176.870 -0.183 0.000 1.144 69 L CA -0.230 54.397 54.840 -0.355 0.000 0.863 69 L CB 0.306 42.172 42.059 -0.321 0.000 1.140 69 L HN 0.507 nan 8.230 nan 0.000 0.463 70 L N 5.306 126.414 121.223 -0.192 0.000 2.334 70 L HA 0.273 4.598 4.340 -0.025 0.000 0.286 70 L C 0.377 177.197 176.870 -0.084 0.000 1.108 70 L CA 0.607 55.394 54.840 -0.087 0.000 0.875 70 L CB 0.231 42.261 42.059 -0.048 0.000 1.246 70 L HN 0.776 nan 8.230 nan 0.000 0.439 71 S N 3.796 119.458 115.700 -0.063 0.000 2.537 71 S HA 0.411 4.866 4.470 -0.025 0.000 0.286 71 S C 1.365 175.943 174.600 -0.036 0.000 1.299 71 S CA 0.608 58.776 58.200 -0.052 0.000 1.067 71 S CB 0.039 63.217 63.200 -0.036 0.000 0.864 71 S HN 1.332 nan 8.310 nan 0.000 0.494 72 G N 2.834 111.614 108.800 -0.034 0.000 2.199 72 G HA2 -0.144 3.801 3.960 -0.025 0.000 0.254 72 G HA3 -0.144 3.801 3.960 -0.025 0.000 0.254 72 G C 0.202 175.095 174.900 -0.012 0.000 0.982 72 G CA 0.124 45.211 45.100 -0.021 0.000 0.632 72 G HN 1.455 nan 8.290 nan 0.000 0.529 73 A N 0.404 123.219 122.820 -0.008 0.000 2.309 73 A HA 0.879 5.184 4.320 -0.025 0.000 0.298 73 A C 0.516 178.132 177.584 0.053 0.000 1.165 73 A CA 0.996 53.047 52.037 0.023 0.000 0.821 73 A CB 0.881 19.896 19.000 0.026 0.000 1.102 73 A HN 1.756 nan 8.150 nan 0.000 0.500 74 T N -0.486 114.112 114.554 0.073 0.000 2.865 74 T HA 0.841 5.176 4.350 -0.025 0.000 0.294 74 T C -0.711 174.094 174.700 0.175 0.000 1.119 74 T CA -0.695 61.452 62.100 0.078 0.000 1.007 74 T CB 1.612 70.460 68.868 -0.034 0.000 1.225 74 T HN 1.410 nan 8.240 nan 0.000 0.515 75 W N -0.259 121.012 121.300 -0.048 0.000 3.118 75 W HA 0.774 5.419 4.660 -0.025 0.000 0.328 75 W C -1.771 174.691 176.519 -0.096 0.000 1.239 75 W CA -1.192 56.117 57.345 -0.060 0.000 1.176 75 W CB 1.011 30.445 29.460 -0.043 0.000 1.433 75 W HN 1.030 nan 8.180 nan 0.000 0.562 76 S N 2.484 118.196 115.700 0.020 0.000 2.605 76 S HA 0.591 5.046 4.470 -0.025 0.000 0.279 76 S C -1.950 172.633 174.600 -0.029 0.000 1.166 76 S CA -0.497 57.596 58.200 -0.179 0.000 0.975 76 S CB 0.981 64.064 63.200 -0.194 0.000 1.111 76 S HN 0.599 nan 8.310 nan 0.000 0.465 77 I N 4.036 124.571 120.570 -0.059 0.000 2.730 77 I HA 0.794 4.949 4.170 -0.025 0.000 0.298 77 I C -0.756 175.240 176.117 -0.202 0.000 1.089 77 I CA -0.262 60.964 61.300 -0.124 0.000 1.041 77 I CB 2.229 40.158 38.000 -0.118 0.000 1.235 77 I HN 0.805 nan 8.210 nan 0.000 0.423 78 S N 4.428 119.972 115.700 -0.260 0.000 2.569 78 S HA 0.675 5.130 4.470 -0.025 0.000 0.280 78 S C -1.340 173.121 174.600 -0.232 0.000 1.111 78 S CA -0.645 57.462 58.200 -0.155 0.000 0.887 78 S CB 1.564 64.747 63.200 -0.028 0.000 1.095 78 S HN 0.507 nan 8.310 nan 0.000 0.476 79 Y N 0.085 120.481 120.300 0.159 0.000 2.621 79 Y HA 0.658 5.193 4.550 -0.025 0.000 0.334 79 Y C 1.729 177.690 175.900 0.102 0.000 1.074 79 Y CA -0.502 57.697 58.100 0.165 0.000 1.149 79 Y CB 0.996 39.591 38.460 0.225 0.000 1.302 79 Y HN 0.831 nan 8.280 nan 0.000 0.501 80 G N -0.212 108.746 108.800 0.265 0.000 2.448 80 G HA2 -0.243 3.702 3.960 -0.025 0.000 0.219 80 G HA3 -0.243 3.702 3.960 -0.025 0.000 0.219 80 G C 0.764 175.711 174.900 0.077 0.000 1.127 80 G CA 1.145 46.317 45.100 0.121 0.000 0.766 80 G HN 0.765 nan 8.290 nan 0.000 0.552 81 D N -0.956 119.504 120.400 0.100 0.000 2.349 81 D HA 0.242 4.867 4.640 -0.025 0.000 0.224 81 D C 1.696 178.025 176.300 0.048 0.000 1.029 81 D CA 0.587 54.615 54.000 0.048 0.000 0.879 81 D CB -0.477 40.337 40.800 0.022 0.000 0.906 81 D HN 0.440 nan 8.370 nan 0.000 0.528 82 G N -0.633 108.219 108.800 0.088 0.000 2.176 82 G HA2 -0.279 3.666 3.960 -0.025 0.000 0.253 82 G HA3 -0.279 3.666 3.960 -0.025 0.000 0.253 82 G C 0.401 175.358 174.900 0.094 0.000 0.979 82 G CA 0.240 45.384 45.100 0.073 0.000 0.641 82 G HN 0.444 nan 8.290 nan 0.000 0.530 83 S N 0.031 115.810 115.700 0.133 0.000 2.600 83 S HA 0.729 5.184 4.470 -0.025 0.000 0.265 83 S C 0.484 175.311 174.600 0.378 0.000 1.325 83 S CA 0.533 58.828 58.200 0.158 0.000 1.002 83 S CB 1.609 64.773 63.200 -0.060 0.000 0.921 83 S HN 1.839 nan 8.310 nan 0.000 0.554 84 S N -0.148 115.804 115.700 0.419 0.000 2.587 84 S HA 0.832 5.287 4.470 -0.025 0.000 0.269 84 S C -1.048 173.622 174.600 0.117 0.000 1.154 84 S CA -0.736 57.617 58.200 0.255 0.000 0.824 84 S CB 1.414 64.652 63.200 0.063 0.000 1.118 84 S HN 1.132 nan 8.310 nan 0.000 0.462 85 S N -0.169 115.421 115.700 -0.184 0.000 2.611 85 S HA 0.924 5.379 4.470 -0.025 0.000 0.268 85 S C -0.894 173.242 174.600 -0.773 0.000 1.156 85 S CA -0.217 57.670 58.200 -0.522 0.000 0.817 85 S CB 0.969 63.559 63.200 -1.015 0.000 1.122 85 S HN 2.332 nan 8.310 nan 0.000 0.466 86 S N -0.644 114.364 115.700 -1.153 0.000 2.587 86 S HA 0.999 5.454 4.470 -0.025 0.000 0.269 86 S C -0.081 173.577 174.600 -1.571 0.000 1.154 86 S CA -0.245 56.985 58.200 -1.617 0.000 0.824 86 S CB 0.886 63.602 63.200 -0.807 0.000 1.118 86 S HN 2.455 nan 8.310 nan 0.000 0.462 87 G N 0.721 108.522 108.800 -1.665 0.000 2.399 87 G HA2 0.484 4.429 3.960 -0.025 0.000 0.256 87 G HA3 0.484 4.429 3.960 -0.025 0.000 0.256 87 G C -2.166 172.573 174.900 -0.269 0.000 1.236 87 G CA 0.115 44.835 45.100 -0.634 0.000 0.914 87 G HN 1.109 nan 8.290 nan 0.000 0.482 88 D N -1.349 119.182 120.400 0.218 0.000 2.621 88 D HA 0.705 5.330 4.640 -0.025 0.000 0.255 88 D C -0.486 176.049 176.300 0.392 0.000 1.122 88 D CA -0.950 53.197 54.000 0.245 0.000 1.096 88 D CB 1.543 42.396 40.800 0.088 0.000 1.282 88 D HN 0.712 nan 8.370 nan 0.000 0.619 89 V N -0.100 119.904 119.914 0.151 0.000 2.686 89 V HA 0.376 4.481 4.120 -0.025 0.000 0.306 89 V C -1.291 174.757 176.094 -0.075 0.000 1.065 89 V CA -0.800 61.569 62.300 0.115 0.000 0.894 89 V CB 1.132 33.005 31.823 0.083 0.000 1.004 89 V HN 0.491 nan 8.190 nan 0.000 0.424 90 Y N 1.422 121.788 120.300 0.111 0.000 2.487 90 Y HA 0.673 5.207 4.550 -0.025 0.000 0.337 90 Y C 0.877 176.813 175.900 0.059 0.000 1.076 90 Y CA -0.726 57.438 58.100 0.107 0.000 1.115 90 Y CB 2.126 40.700 38.460 0.189 0.000 1.235 90 Y HN 0.720 nan 8.280 nan 0.000 0.468 91 T N -0.953 113.711 114.554 0.183 0.000 2.867 91 T HA 0.652 4.987 4.350 -0.025 0.000 0.282 91 T C -0.997 173.786 174.700 0.139 0.000 1.000 91 T CA -0.520 61.648 62.100 0.113 0.000 1.042 91 T CB 1.906 70.810 68.868 0.060 0.000 0.973 91 T HN 0.560 nan 8.240 nan 0.000 0.465 92 D N 0.187 120.635 120.400 0.081 0.000 2.665 92 D HA 0.340 4.965 4.640 -0.025 0.000 0.287 92 D C -0.939 175.378 176.300 0.029 0.000 1.266 92 D CA -0.408 53.635 54.000 0.072 0.000 0.830 92 D CB 2.178 43.033 40.800 0.092 0.000 1.356 92 D HN 0.583 nan 8.370 nan 0.000 0.437 93 T N 0.599 115.170 114.554 0.029 0.000 2.814 93 T HA 0.471 4.806 4.350 -0.025 0.000 0.297 93 T C -0.142 174.559 174.700 0.001 0.000 0.956 93 T CA -0.224 61.888 62.100 0.020 0.000 1.123 93 T CB 0.594 69.477 68.868 0.025 0.000 0.902 93 T HN 0.118 nan 8.240 nan 0.000 0.528 94 V N 3.400 123.328 119.914 0.023 0.000 2.531 94 V HA 0.514 4.619 4.120 -0.025 0.000 0.301 94 V C -0.195 175.942 176.094 0.072 0.000 1.034 94 V CA -0.779 61.520 62.300 -0.000 0.000 0.865 94 V CB 2.201 34.014 31.823 -0.016 0.000 0.995 94 V HN 0.927 nan 8.190 nan 0.000 0.424 95 S N 3.211 118.901 115.700 -0.017 0.000 2.500 95 S HA 0.776 5.231 4.470 -0.025 0.000 0.301 95 S C -0.681 173.853 174.600 -0.110 0.000 1.092 95 S CA -0.624 57.582 58.200 0.011 0.000 1.030 95 S CB 2.040 65.252 63.200 0.021 0.000 1.031 95 S HN 0.458 nan 8.310 nan 0.000 0.483 96 V N 1.938 121.794 119.914 -0.097 0.000 2.443 96 V HA 0.629 4.734 4.120 -0.025 0.000 0.293 96 V C 0.809 176.929 176.094 0.043 0.000 1.021 96 V CA -0.241 61.974 62.300 -0.141 0.000 0.848 96 V CB 0.849 32.396 31.823 -0.460 0.000 0.998 96 V HN 1.244 nan 8.190 nan 0.000 0.424 97 G N 3.548 112.392 108.800 0.073 0.000 2.283 97 G HA2 0.039 3.984 3.960 -0.025 0.000 0.280 97 G HA3 0.039 3.984 3.960 -0.025 0.000 0.280 97 G C 1.196 176.175 174.900 0.132 0.000 1.029 97 G CA 0.950 46.128 45.100 0.130 0.000 0.840 97 G HN 2.323 nan 8.290 nan 0.000 0.505 98 G N -2.189 106.666 108.800 0.092 0.000 2.195 98 G HA2 -0.023 3.922 3.960 -0.025 0.000 0.246 98 G HA3 -0.023 3.922 3.960 -0.025 0.000 0.246 98 G C 0.443 175.401 174.900 0.097 0.000 0.984 98 G CA 0.496 45.647 45.100 0.085 0.000 0.633 98 G HN 1.875 nan 8.290 nan 0.000 0.525 99 L N 2.913 124.212 121.223 0.127 0.000 2.260 99 L HA 0.744 5.069 4.340 -0.025 0.000 0.289 99 L C 0.115 177.064 176.870 0.132 0.000 1.057 99 L CA -0.072 54.847 54.840 0.131 0.000 0.811 99 L CB 1.163 43.323 42.059 0.169 0.000 1.184 99 L HN 0.084 nan 8.230 nan 0.000 0.429 100 T N 4.751 119.350 114.554 0.077 0.000 2.794 100 T HA 0.585 4.920 4.350 -0.025 0.000 0.280 100 T C -0.528 174.181 174.700 0.016 0.000 0.987 100 T CA -0.391 61.749 62.100 0.066 0.000 0.993 100 T CB 1.424 70.317 68.868 0.041 0.000 0.939 100 T HN 0.355 nan 8.240 nan 0.000 0.449 101 V N 4.081 124.012 119.914 0.030 0.000 2.448 101 V HA 0.543 4.648 4.120 -0.025 0.000 0.295 101 V C 0.612 176.703 176.094 -0.005 0.000 1.025 101 V CA -0.913 61.356 62.300 -0.052 0.000 0.859 101 V CB 1.864 33.585 31.823 -0.170 0.000 0.988 101 V HN 1.099 nan 8.190 nan 0.000 0.431 102 T N 0.584 115.126 114.554 -0.020 0.000 2.928 102 T HA 0.611 4.946 4.350 -0.025 0.000 0.284 102 T C 0.989 175.683 174.700 -0.010 0.000 1.008 102 T CA 0.215 62.313 62.100 -0.004 0.000 1.057 102 T CB 1.495 70.362 68.868 -0.001 0.000 1.018 102 T HN 1.825 nan 8.240 nan 0.000 0.493 103 G N 0.933 109.737 108.800 0.005 0.000 2.153 103 G HA2 -0.252 3.693 3.960 -0.025 0.000 0.252 103 G HA3 -0.252 3.693 3.960 -0.025 0.000 0.252 103 G C -0.047 174.852 174.900 -0.001 0.000 0.994 103 G CA 0.326 45.429 45.100 0.005 0.000 0.698 103 G HN 1.070 nan 8.290 nan 0.000 0.521 104 Q N 0.609 120.409 119.800 0.001 0.000 2.313 104 Q HA 0.659 4.984 4.340 -0.025 0.000 0.266 104 Q C 0.577 176.573 176.000 -0.006 0.000 0.989 104 Q CA 0.507 56.308 55.803 -0.003 0.000 0.890 104 Q CB 0.840 29.593 28.738 0.024 0.000 1.200 104 Q HN 1.227 nan 8.270 nan 0.000 0.396 105 A N 4.200 127.010 122.820 -0.018 0.000 2.491 105 A HA 0.419 4.724 4.320 -0.025 0.000 0.261 105 A C -0.736 176.813 177.584 -0.059 0.000 1.101 105 A CA -0.413 51.611 52.037 -0.022 0.000 0.772 105 A CB 0.181 19.161 19.000 -0.034 0.000 1.043 105 A HN 0.558 nan 8.150 nan 0.000 0.501 106 V N 4.498 124.393 119.914 -0.032 0.000 2.334 106 V HA 0.190 4.295 4.120 -0.025 0.000 0.281 106 V C -0.010 176.078 176.094 -0.010 0.000 1.016 106 V CA -0.448 61.801 62.300 -0.084 0.000 0.832 106 V CB 1.049 32.767 31.823 -0.176 0.000 0.999 106 V HN 0.962 nan 8.190 nan 0.000 0.439 107 E N 2.660 122.756 120.200 -0.173 0.000 2.105 107 E HA 0.255 4.590 4.350 -0.025 0.000 0.285 107 E C -0.010 176.620 176.600 0.051 0.000 1.055 107 E CA -0.046 56.143 56.400 -0.352 0.000 0.843 107 E CB 1.166 30.084 29.700 -1.304 0.000 1.067 107 E HN 0.577 nan 8.360 nan 0.000 0.398 108 S N 2.728 118.695 115.700 0.445 0.000 2.452 108 S HA 0.415 4.870 4.470 -0.025 0.000 0.284 108 S C -0.114 174.856 174.600 0.617 0.000 1.171 108 S CA -0.738 57.770 58.200 0.513 0.000 1.064 108 S CB 0.506 64.010 63.200 0.507 0.000 0.967 108 S HN 0.552 nan 8.310 nan 0.000 0.484 109 A N 5.138 128.276 122.820 0.529 0.000 2.454 109 A HA 0.338 4.643 4.320 -0.025 0.000 0.260 109 A C 1.026 178.656 177.584 0.078 0.000 1.106 109 A CA -0.268 51.942 52.037 0.289 0.000 0.780 109 A CB 0.201 19.259 19.000 0.096 0.000 1.044 109 A HN 1.011 nan 8.150 nan 0.000 0.498 110 K N 0.968 121.330 120.400 -0.064 0.000 2.186 110 K HA 0.030 4.335 4.320 -0.025 0.000 0.202 110 K C 0.031 176.566 176.600 -0.109 0.000 1.052 110 K CA 1.067 57.310 56.287 -0.074 0.000 0.965 110 K CB 0.084 32.516 32.500 -0.113 0.000 0.746 110 K HN 0.688 nan 8.250 nan 0.000 0.457 111 K N 0.385 120.666 120.400 -0.197 0.000 2.527 111 K HA 0.326 4.631 4.320 -0.025 0.000 0.260 111 K C -1.380 175.065 176.600 -0.258 0.000 0.937 111 K CA -0.771 55.409 56.287 -0.178 0.000 0.826 111 K CB 2.927 35.327 32.500 -0.167 0.000 1.359 111 K HN -0.142 nan 8.250 nan 0.000 0.434 112 V N -1.589 118.223 119.914 -0.169 0.000 3.007 112 V HA 0.657 4.762 4.120 -0.025 0.000 0.311 112 V C -0.054 176.077 176.094 0.062 0.000 1.120 112 V CA -0.885 61.336 62.300 -0.131 0.000 0.980 112 V CB 1.668 33.366 31.823 -0.208 0.000 1.033 112 V HN 0.900 nan 8.190 nan 0.000 0.429 113 S N 2.031 117.852 115.700 0.200 0.000 2.624 113 S HA 0.289 4.744 4.470 -0.025 0.000 0.263 113 S C 1.144 175.855 174.600 0.184 0.000 1.287 113 S CA 0.310 58.612 58.200 0.169 0.000 0.990 113 S CB 1.077 64.369 63.200 0.153 0.000 0.950 113 S HN 1.052 nan 8.310 nan 0.000 0.561 114 S N 1.484 117.245 115.700 0.102 0.000 2.370 114 S HA -0.142 4.313 4.470 -0.025 0.000 0.226 114 S C 2.295 176.942 174.600 0.080 0.000 1.033 114 S CA 1.507 59.761 58.200 0.090 0.000 1.011 114 S CB -0.891 62.339 63.200 0.050 0.000 0.852 114 S HN 0.949 nan 8.310 nan 0.000 0.457 115 S N 1.304 117.002 115.700 -0.003 0.000 2.399 115 S HA -0.074 4.381 4.470 -0.025 0.000 0.231 115 S C 1.563 176.133 174.600 -0.049 0.000 1.022 115 S CA 0.978 59.124 58.200 -0.090 0.000 0.983 115 S CB -0.734 62.325 63.200 -0.234 0.000 0.803 115 S HN 0.392 nan 8.310 nan 0.000 0.480 116 F N 2.651 122.737 119.950 0.227 0.000 2.128 116 F HA 0.034 4.546 4.527 -0.025 0.000 0.295 116 F C 2.981 179.035 175.800 0.424 0.000 1.100 116 F CA 1.169 59.392 58.000 0.371 0.000 1.260 116 F CB -1.563 37.727 39.000 0.483 0.000 1.009 116 F HN 0.154 nan 8.300 nan 0.000 0.476 117 T N -0.348 114.517 114.554 0.518 0.000 2.699 117 T HA -0.240 4.095 4.350 -0.025 0.000 0.268 117 T C 1.674 176.504 174.700 0.217 0.000 1.036 117 T CA 1.844 64.173 62.100 0.382 0.000 1.147 117 T CB -0.421 68.603 68.868 0.260 0.000 0.862 117 T HN 0.323 nan 8.240 nan 0.000 0.446 118 E N 0.645 120.940 120.200 0.159 0.000 2.347 118 E HA -0.039 4.296 4.350 -0.025 0.000 0.196 118 E C -0.153 176.488 176.600 0.068 0.000 1.008 118 E CA 0.444 56.895 56.400 0.086 0.000 0.852 118 E CB 0.141 29.873 29.700 0.054 0.000 0.783 118 E HN 0.397 nan 8.360 nan 0.000 0.505 119 D N -0.029 120.431 120.400 0.101 0.000 2.473 119 D HA 0.020 4.645 4.640 -0.025 0.000 0.226 119 D C 0.687 177.003 176.300 0.026 0.000 1.089 119 D CA -0.015 54.026 54.000 0.067 0.000 0.883 119 D CB 1.474 42.337 40.800 0.105 0.000 1.029 119 D HN -0.021 nan 8.370 nan 0.000 0.517 120 S N 0.565 116.256 115.700 -0.015 0.000 2.447 120 S HA -0.181 4.274 4.470 -0.025 0.000 0.233 120 S C 1.713 176.261 174.600 -0.086 0.000 1.006 120 S CA 1.310 59.472 58.200 -0.064 0.000 0.957 120 S CB -0.304 62.867 63.200 -0.048 0.000 0.773 120 S HN 0.454 nan 8.310 nan 0.000 0.507 121 T N -0.843 113.680 114.554 -0.051 0.000 3.067 121 T HA 0.377 4.712 4.350 -0.025 0.000 0.257 121 T C 0.551 175.219 174.700 -0.054 0.000 1.105 121 T CA -0.137 61.931 62.100 -0.053 0.000 1.104 121 T CB -0.507 68.338 68.868 -0.039 0.000 0.925 121 T HN 0.433 nan 8.240 nan 0.000 0.498 122 I N 2.407 122.955 120.570 -0.037 0.000 2.355 122 I HA 0.319 4.474 4.170 -0.025 0.000 0.288 122 I C -0.131 175.945 176.117 -0.067 0.000 0.999 122 I CA -0.745 60.547 61.300 -0.013 0.000 1.163 122 I CB 1.759 39.812 38.000 0.088 0.000 1.316 122 I HN -0.019 nan 8.210 nan 0.000 0.454 123 D N 5.155 125.496 120.400 -0.099 0.000 2.339 123 D HA 0.271 4.896 4.640 -0.025 0.000 0.217 123 D C 0.799 177.100 176.300 0.001 0.000 1.050 123 D CA 0.432 54.382 54.000 -0.084 0.000 0.856 123 D CB 1.023 41.776 40.800 -0.079 0.000 0.922 123 D HN 0.793 nan 8.370 nan 0.000 0.518 124 G N -0.236 108.407 108.800 -0.262 0.000 2.362 124 G HA2 0.254 4.199 3.960 -0.025 0.000 0.288 124 G HA3 0.254 4.199 3.960 -0.025 0.000 0.288 124 G C -2.111 172.335 174.900 -0.756 0.000 1.305 124 G CA -0.953 43.610 45.100 -0.894 0.000 0.910 124 G HN 0.015 nan 8.290 nan 0.000 0.518 125 L N -0.303 120.303 121.223 -1.028 0.000 2.354 125 L HA 0.841 5.166 4.340 -0.025 0.000 0.269 125 L C -0.332 176.289 176.870 -0.415 0.000 1.005 125 L CA -0.735 53.771 54.840 -0.556 0.000 0.819 125 L CB 1.915 43.733 42.059 -0.401 0.000 1.311 125 L HN 0.681 nan 8.230 nan 0.000 0.423 126 L N 1.941 122.983 121.223 -0.302 0.000 2.353 126 L HA 0.716 5.041 4.340 -0.025 0.000 0.270 126 L C 0.127 176.786 176.870 -0.352 0.000 1.003 126 L CA -0.304 54.281 54.840 -0.425 0.000 0.862 126 L CB 1.068 42.674 42.059 -0.754 0.000 1.221 126 L HN 0.683 nan 8.230 nan 0.000 0.430 127 G N 4.167 112.850 108.800 -0.195 0.000 2.432 127 G HA2 0.432 4.377 3.960 -0.025 0.000 0.257 127 G HA3 0.432 4.377 3.960 -0.025 0.000 0.257 127 G C 0.084 174.912 174.900 -0.121 0.000 1.238 127 G CA -0.371 44.683 45.100 -0.076 0.000 0.838 127 G HN 0.715 nan 8.290 nan 0.000 0.547 128 L N 1.417 122.600 121.223 -0.067 0.000 3.298 128 L HA 0.309 4.634 4.340 -0.025 0.000 0.296 128 L C 1.551 178.562 176.870 0.235 0.000 1.237 128 L CA -0.278 54.525 54.840 -0.062 0.000 1.038 128 L CB 0.195 42.004 42.059 -0.416 0.000 1.423 128 L HN 0.626 nan 8.230 nan 0.000 0.605 129 A N 0.001 122.959 122.820 0.229 0.000 2.260 129 A HA 0.497 4.802 4.320 -0.025 0.000 0.278 129 A C -0.321 177.198 177.584 -0.109 0.000 1.269 129 A CA -0.087 52.072 52.037 0.203 0.000 0.824 129 A CB 0.024 19.224 19.000 0.332 0.000 1.238 129 A HN 0.056 nan 8.150 nan 0.000 0.507 130 F N -0.497 119.463 119.950 0.017 0.000 2.418 130 F HA 0.239 4.751 4.527 -0.026 0.000 0.341 130 F C 1.774 177.566 175.800 -0.014 0.000 1.120 130 F CA 0.562 58.538 58.000 -0.039 0.000 1.232 130 F CB 1.036 39.941 39.000 -0.159 0.000 1.175 130 F HN 0.433 nan 8.300 nan 0.000 0.569 131 S N -0.129 115.647 115.700 0.126 0.000 2.474 131 S HA -0.173 4.282 4.470 -0.025 0.000 0.235 131 S C 2.144 176.772 174.600 0.047 0.000 0.997 131 S CA 1.257 59.494 58.200 0.062 0.000 0.949 131 S CB -0.346 62.878 63.200 0.039 0.000 0.766 131 S HN 0.857 nan 8.310 nan 0.000 0.517 132 T N 1.706 116.291 114.554 0.053 0.000 2.946 132 T HA 0.041 4.376 4.350 -0.025 0.000 0.271 132 T C 1.186 175.878 174.700 -0.012 0.000 1.104 132 T CA 0.786 62.892 62.100 0.009 0.000 1.114 132 T CB -0.365 68.495 68.868 -0.013 0.000 0.867 132 T HN 0.352 nan 8.240 nan 0.000 0.513 133 L N 0.727 121.945 121.223 -0.008 0.000 2.592 133 L HA 0.264 4.589 4.340 -0.025 0.000 0.227 133 L C 0.965 177.840 176.870 0.009 0.000 1.127 133 L CA -0.386 54.438 54.840 -0.028 0.000 0.884 133 L CB -0.388 41.637 42.059 -0.057 0.000 1.065 133 L HN 0.186 nan 8.230 nan 0.000 0.457 134 N N 0.433 119.144 118.700 0.020 0.000 2.454 134 N HA -0.093 4.632 4.740 -0.025 0.000 0.254 134 N C 1.230 176.760 175.510 0.032 0.000 1.228 134 N CA 0.561 53.626 53.050 0.026 0.000 0.900 134 N CB 0.860 39.356 38.487 0.015 0.000 1.089 134 N HN 0.064 nan 8.380 nan 0.000 0.449 135 T N -0.202 114.386 114.554 0.056 0.000 3.086 135 T HA 0.142 4.477 4.350 -0.025 0.000 0.250 135 T C 0.333 175.103 174.700 0.116 0.000 1.074 135 T CA -0.413 61.736 62.100 0.082 0.000 0.988 135 T CB -0.337 68.596 68.868 0.108 0.000 0.988 135 T HN 0.137 nan 8.240 nan 0.000 0.530 136 V N 2.281 122.256 119.914 0.101 0.000 2.655 136 V HA 0.443 4.548 4.120 -0.025 0.000 0.300 136 V C 0.537 176.672 176.094 0.068 0.000 1.044 136 V CA -0.246 62.122 62.300 0.114 0.000 1.095 136 V CB 1.105 32.971 31.823 0.073 0.000 0.952 136 V HN 0.534 nan 8.190 nan 0.000 0.485 137 S N 5.036 120.775 115.700 0.065 0.000 2.542 137 S HA 0.610 5.065 4.470 -0.025 0.000 0.293 137 S C -1.746 172.869 174.600 0.025 0.000 1.089 137 S CA -1.373 56.847 58.200 0.033 0.000 0.961 137 S CB 2.245 65.458 63.200 0.021 0.000 1.062 137 S HN 0.608 nan 8.310 nan 0.000 0.483 138 P HA 0.138 nan 4.420 nan 0.000 0.230 138 P C 0.012 177.316 177.300 0.007 0.000 1.168 138 P CA 0.463 63.567 63.100 0.006 0.000 0.793 138 P CB -0.017 31.683 31.700 -0.000 0.000 0.851 139 T N 1.771 116.330 114.554 0.008 0.000 2.770 139 T HA 0.247 4.582 4.350 -0.025 0.000 0.283 139 T C 0.046 174.752 174.700 0.010 0.000 0.988 139 T CA -0.330 61.773 62.100 0.005 0.000 0.957 139 T CB 1.124 69.992 68.868 0.001 0.000 0.930 139 T HN 0.013 nan 8.240 nan 0.000 0.443 140 Q N 2.319 122.124 119.800 0.008 0.000 2.432 140 Q HA 0.163 4.488 4.340 -0.025 0.000 0.264 140 Q C 0.119 176.121 176.000 0.003 0.000 1.035 140 Q CA -0.216 55.593 55.803 0.010 0.000 0.908 140 Q CB 0.548 29.291 28.738 0.008 0.000 1.280 140 Q HN 0.424 nan 8.270 nan 0.000 0.455 141 Q N 1.331 121.131 119.800 -0.000 0.000 2.257 141 Q HA 0.343 4.668 4.340 -0.025 0.000 0.262 141 Q C -0.817 175.176 176.000 -0.013 0.000 0.997 141 Q CA -0.524 55.273 55.803 -0.010 0.000 0.873 141 Q CB 1.564 30.291 28.738 -0.020 0.000 1.312 141 Q HN 0.389 nan 8.270 nan 0.000 0.450 142 K N 1.015 121.403 120.400 -0.019 0.000 2.237 142 K HA 0.192 4.497 4.320 -0.025 0.000 0.270 142 K C 0.481 177.067 176.600 -0.022 0.000 1.015 142 K CA -0.150 56.124 56.287 -0.021 0.000 0.949 142 K CB 0.496 32.973 32.500 -0.038 0.000 0.976 142 K HN 0.688 nan 8.250 nan 0.000 0.472 143 T N -0.879 113.670 114.554 -0.008 0.000 2.802 143 T HA -0.013 4.322 4.350 -0.025 0.000 0.305 143 T C 1.097 175.803 174.700 0.009 0.000 1.053 143 T CA -0.436 61.668 62.100 0.007 0.000 1.058 143 T CB 0.289 69.182 68.868 0.043 0.000 0.988 143 T HN 0.520 nan 8.240 nan 0.000 0.539 144 F N 1.260 121.125 119.950 -0.142 0.000 2.120 144 F HA -0.058 4.454 4.527 -0.025 0.000 0.300 144 F C 1.776 177.533 175.800 -0.072 0.000 1.095 144 F CA 1.464 59.358 58.000 -0.175 0.000 1.249 144 F CB -0.562 38.240 39.000 -0.331 0.000 0.995 144 F HN 0.654 nan 8.300 nan 0.000 0.480 145 F N 1.577 121.446 119.950 -0.135 0.000 2.102 145 F HA -0.177 4.335 4.527 -0.024 0.000 0.298 145 F C 2.196 177.953 175.800 -0.072 0.000 1.105 145 F CA 2.102 60.060 58.000 -0.070 0.000 1.239 145 F CB -1.140 37.932 39.000 0.120 0.000 0.991 145 F HN -0.045 nan 8.300 nan 0.000 0.474 146 D N 0.065 120.378 120.400 -0.145 0.000 2.123 146 D HA -0.205 4.420 4.640 -0.025 0.000 0.196 146 D C 1.937 178.102 176.300 -0.225 0.000 0.992 146 D CA 1.677 55.533 54.000 -0.240 0.000 0.833 146 D CB -0.621 40.115 40.800 -0.107 0.000 0.954 146 D HN 0.451 nan 8.370 nan 0.000 0.455 147 N N -0.247 118.328 118.700 -0.210 0.000 2.309 147 N HA -0.064 4.661 4.740 -0.025 0.000 0.182 147 N C 1.549 176.901 175.510 -0.265 0.000 1.018 147 N CA 0.845 53.767 53.050 -0.213 0.000 0.876 147 N CB 0.083 38.451 38.487 -0.198 0.000 0.972 147 N HN 0.090 nan 8.380 nan 0.000 0.434 148 A N 1.106 123.707 122.820 -0.366 0.000 2.067 148 A HA -0.021 4.284 4.320 -0.025 0.000 0.217 148 A C 1.892 179.384 177.584 -0.154 0.000 1.156 148 A CA 0.779 52.626 52.037 -0.316 0.000 0.683 148 A CB -0.059 18.684 19.000 -0.428 0.000 0.808 148 A HN 0.130 nan 8.150 nan 0.000 0.455 149 K N 0.083 120.373 120.400 -0.185 0.000 2.103 149 K HA -0.148 4.157 4.320 -0.025 0.000 0.207 149 K C 2.222 178.784 176.600 -0.062 0.000 1.048 149 K CA 1.181 57.388 56.287 -0.134 0.000 0.930 149 K CB -0.332 32.027 32.500 -0.235 0.000 0.716 149 K HN 0.451 nan 8.250 nan 0.000 0.444 150 A N 0.794 123.571 122.820 -0.072 0.000 1.940 150 A HA -0.164 4.141 4.320 -0.025 0.000 0.219 150 A C 2.102 179.675 177.584 -0.017 0.000 1.176 150 A CA 1.975 53.988 52.037 -0.040 0.000 0.631 150 A CB -0.321 18.651 19.000 -0.046 0.000 0.814 150 A HN 0.185 nan 8.150 nan 0.000 0.446 151 S N -0.951 114.737 115.700 -0.020 0.000 2.503 151 S HA 0.271 4.725 4.470 -0.025 0.000 0.217 151 S C 0.627 175.251 174.600 0.039 0.000 0.999 151 S CA -0.327 57.875 58.200 0.004 0.000 0.914 151 S CB -0.229 62.966 63.200 -0.010 0.000 0.782 151 S HN 0.439 nan 8.310 nan 0.000 0.520 152 L N 2.289 123.550 121.223 0.064 0.000 2.461 152 L HA 0.077 4.402 4.340 -0.025 0.000 0.272 152 L C 1.052 177.998 176.870 0.126 0.000 1.197 152 L CA -0.400 54.519 54.840 0.132 0.000 0.836 152 L CB 0.333 42.512 42.059 0.200 0.000 1.105 152 L HN 0.051 nan 8.230 nan 0.000 0.477 153 D N 0.011 120.504 120.400 0.155 0.000 2.263 153 D HA -0.074 4.551 4.640 -0.025 0.000 0.208 153 D C 0.587 176.972 176.300 0.141 0.000 0.971 153 D CA 0.939 55.019 54.000 0.134 0.000 0.867 153 D CB 0.259 41.144 40.800 0.142 0.000 0.929 153 D HN 0.376 nan 8.370 nan 0.000 0.492 154 S N -0.925 114.881 115.700 0.178 0.000 2.533 154 S HA 0.349 4.804 4.470 -0.025 0.000 0.271 154 S C -2.822 171.907 174.600 0.214 0.000 1.143 154 S CA -1.270 57.030 58.200 0.168 0.000 0.891 154 S CB 2.135 65.436 63.200 0.168 0.000 1.105 154 S HN -0.239 nan 8.310 nan 0.000 0.468 155 P HA 0.319 nan 4.420 nan 0.000 0.225 155 P C -0.916 176.661 177.300 0.462 0.000 1.813 155 P CA -0.120 63.134 63.100 0.257 0.000 1.013 155 P CB -0.213 31.556 31.700 0.114 0.000 1.961 156 V N 3.306 123.526 119.914 0.511 0.000 3.049 156 V HA 0.625 4.730 4.120 -0.025 0.000 0.309 156 V C -0.309 175.876 176.094 0.150 0.000 1.148 156 V CA -0.784 61.699 62.300 0.306 0.000 0.990 156 V CB 2.221 34.108 31.823 0.107 0.000 1.039 156 V HN 0.320 nan 8.190 nan 0.000 0.430 157 F N 0.127 119.849 119.950 -0.380 0.000 2.613 157 F HA 0.943 5.455 4.527 -0.025 0.000 0.314 157 F C -0.313 175.183 175.800 -0.507 0.000 1.075 157 F CA -0.665 56.943 58.000 -0.654 0.000 0.945 157 F CB 1.980 40.247 39.000 -1.221 0.000 1.310 157 F HN 0.541 nan 8.300 nan 0.000 0.467 158 T N 0.018 114.336 114.554 -0.394 0.000 2.893 158 T HA 0.865 5.200 4.350 -0.025 0.000 0.291 158 T C -0.993 173.477 174.700 -0.383 0.000 1.028 158 T CA -0.588 61.194 62.100 -0.530 0.000 0.995 158 T CB 1.487 69.915 68.868 -0.733 0.000 1.051 158 T HN 1.314 nan 8.240 nan 0.000 0.470 159 A N 1.880 124.429 122.820 -0.453 0.000 2.304 159 A HA 0.668 4.973 4.320 -0.025 0.000 0.314 159 A C -0.646 176.607 177.584 -0.553 0.000 1.187 159 A CA -0.644 51.084 52.037 -0.514 0.000 0.810 159 A CB 0.974 19.840 19.000 -0.223 0.000 1.183 159 A HN 0.840 nan 8.150 nan 0.000 0.487 160 D N 3.300 123.394 120.400 -0.512 0.000 2.441 160 D HA 0.350 4.975 4.640 -0.025 0.000 0.287 160 D C -0.713 175.420 176.300 -0.278 0.000 1.198 160 D CA -0.075 53.771 54.000 -0.256 0.000 0.894 160 D CB 0.072 40.845 40.800 -0.044 0.000 1.070 160 D HN 0.447 nan 8.370 nan 0.000 0.499 161 L N 1.472 122.504 121.223 -0.319 0.000 2.349 161 L HA 0.555 4.880 4.340 -0.025 0.000 0.275 161 L C 1.385 178.169 176.870 -0.143 0.000 1.115 161 L CA -0.705 53.895 54.840 -0.400 0.000 0.820 161 L CB 1.362 43.048 42.059 -0.621 0.000 1.135 161 L HN 0.260 nan 8.230 nan 0.000 0.445 162 G N 1.051 109.831 108.800 -0.033 0.000 2.425 162 G HA2 0.235 4.180 3.960 -0.025 0.000 0.302 162 G HA3 0.235 4.180 3.960 -0.025 0.000 0.302 162 G C -1.328 173.652 174.900 0.133 0.000 1.159 162 G CA -0.315 44.838 45.100 0.089 0.000 0.865 162 G HN 0.499 nan 8.290 nan 0.000 0.515 163 Y N 2.406 122.656 120.300 -0.084 0.000 2.585 163 Y HA 0.206 4.745 4.550 -0.019 0.000 0.354 163 Y C 0.952 176.790 175.900 -0.102 0.000 1.024 163 Y CA -0.476 57.461 58.100 -0.273 0.000 1.321 163 Y CB -0.747 37.393 38.460 -0.533 0.000 1.151 163 Y HN 0.788 nan 8.280 nan 0.000 0.525 164 H N 2.642 121.516 119.070 -0.327 0.000 2.655 164 H HA -0.194 4.346 4.556 -0.027 0.000 0.313 164 H C -0.393 174.852 175.328 -0.138 0.000 1.141 164 H CA 0.937 56.802 56.048 -0.305 0.000 1.138 164 H CB -1.377 28.094 29.762 -0.484 0.000 1.446 164 H HN 0.673 nan 8.280 nan 0.000 0.415 165 A N -0.440 122.392 122.820 0.021 0.000 2.612 165 A HA 0.640 4.945 4.320 -0.025 0.000 0.293 165 A C -2.646 174.981 177.584 0.073 0.000 1.075 165 A CA -1.401 50.666 52.037 0.050 0.000 0.680 165 A CB 1.609 20.652 19.000 0.071 0.000 1.279 165 A HN -0.042 nan 8.150 nan 0.000 0.411 166 P HA 0.477 nan 4.420 nan 0.000 0.269 166 P C 0.394 177.721 177.300 0.045 0.000 1.215 166 P CA 0.430 63.562 63.100 0.055 0.000 0.780 166 P CB 1.052 32.772 31.700 0.034 0.000 0.898 167 G N -0.135 108.675 108.800 0.017 0.000 3.021 167 G HA2 0.692 4.637 3.960 -0.025 0.000 0.290 167 G HA3 0.692 4.637 3.960 -0.025 0.000 0.290 167 G C -1.593 173.266 174.900 -0.069 0.000 1.291 167 G CA -0.511 44.563 45.100 -0.042 0.000 0.834 167 G HN 0.411 nan 8.290 nan 0.000 0.564 168 T N -0.251 114.212 114.554 -0.152 0.000 2.952 168 T HA 0.505 4.840 4.350 -0.025 0.000 0.305 168 T C -1.867 172.671 174.700 -0.271 0.000 1.064 168 T CA -0.184 61.852 62.100 -0.107 0.000 1.008 168 T CB 1.523 70.387 68.868 -0.008 0.000 1.078 168 T HN 0.328 nan 8.240 nan 0.000 0.459 169 Y N 2.001 122.257 120.300 -0.074 0.000 2.335 169 Y HA 0.461 4.997 4.550 -0.023 0.000 0.338 169 Y C 0.710 176.582 175.900 -0.047 0.000 0.977 169 Y CA -0.635 57.405 58.100 -0.100 0.000 1.114 169 Y CB 1.270 39.723 38.460 -0.011 0.000 1.182 169 Y HN 0.575 nan 8.280 nan 0.000 0.463 170 N N 2.859 121.504 118.700 -0.092 0.000 2.361 170 N HA 0.565 5.290 4.740 -0.025 0.000 0.302 170 N C -1.783 173.556 175.510 -0.286 0.000 1.074 170 N CA -0.703 52.276 53.050 -0.118 0.000 0.850 170 N CB 1.449 39.619 38.487 -0.529 0.000 1.228 170 N HN 0.290 nan 8.380 nan 0.000 0.491 171 F N 0.366 120.426 119.950 0.184 0.000 2.477 171 F HA 0.479 4.992 4.527 -0.024 0.000 0.335 171 F C 1.096 177.098 175.800 0.337 0.000 1.130 171 F CA -0.336 57.819 58.000 0.258 0.000 0.948 171 F CB 1.970 41.154 39.000 0.306 0.000 1.154 171 F HN 0.708 nan 8.300 nan 0.000 0.439 172 G N 2.523 111.573 108.800 0.418 0.000 2.176 172 G HA2 -0.223 3.722 3.960 -0.025 0.000 0.232 172 G HA3 -0.223 3.722 3.960 -0.025 0.000 0.232 172 G C -0.413 174.756 174.900 0.449 0.000 0.986 172 G CA 0.125 45.477 45.100 0.420 0.000 0.643 172 G HN 1.017 nan 8.290 nan 0.000 0.522 173 F N -1.497 118.557 119.950 0.174 0.000 2.719 173 F HA 0.782 5.295 4.527 -0.025 0.000 0.309 173 F C -1.076 174.824 175.800 0.166 0.000 1.138 173 F CA -2.539 55.552 58.000 0.151 0.000 0.943 173 F CB 0.827 39.909 39.000 0.137 0.000 1.304 173 F HN 0.028 nan 8.300 nan 0.000 0.445 174 I N 2.333 123.013 120.570 0.184 0.000 2.355 174 I HA 0.215 4.370 4.170 -0.025 0.000 0.288 174 I C -0.818 175.459 176.117 0.266 0.000 0.999 174 I CA -0.517 60.890 61.300 0.178 0.000 1.163 174 I CB 1.242 39.382 38.000 0.233 0.000 1.316 174 I HN 0.555 nan 8.210 nan 0.000 0.454 175 D N 5.064 125.591 120.400 0.211 0.000 2.359 175 D HA 0.010 4.635 4.640 -0.025 0.000 0.250 175 D C 1.439 177.726 176.300 -0.023 0.000 1.264 175 D CA -0.082 54.034 54.000 0.193 0.000 0.911 175 D CB 1.059 41.979 40.800 0.200 0.000 1.056 175 D HN 0.659 nan 8.370 nan 0.000 0.499 176 T N -0.466 114.054 114.554 -0.056 0.000 3.051 176 T HA -0.163 4.172 4.350 -0.025 0.000 0.269 176 T C 1.607 175.975 174.700 -0.553 0.000 1.127 176 T CA 1.298 63.194 62.100 -0.339 0.000 1.107 176 T CB -0.384 68.381 68.868 -0.172 0.000 0.898 176 T HN 0.390 nan 8.240 nan 0.000 0.517 177 T N -1.556 112.813 114.554 -0.310 0.000 3.129 177 T HA 0.484 4.819 4.350 -0.025 0.000 0.251 177 T C 1.810 176.339 174.700 -0.284 0.000 1.117 177 T CA 0.276 62.216 62.100 -0.267 0.000 1.034 177 T CB -0.263 68.532 68.868 -0.121 0.000 0.968 177 T HN 0.443 nan 8.240 nan 0.000 0.526 178 A N 0.389 122.991 122.820 -0.363 0.000 2.275 178 A HA 0.527 4.832 4.320 -0.025 0.000 0.212 178 A C 0.313 177.736 177.584 -0.269 0.000 1.201 178 A CA -0.431 51.458 52.037 -0.248 0.000 0.843 178 A CB -0.416 18.497 19.000 -0.145 0.000 0.873 178 A HN 0.840 nan 8.150 nan 0.000 0.492 179 Y N -3.046 117.002 120.300 -0.419 0.000 2.655 179 Y HA 0.687 5.220 4.550 -0.028 0.000 0.336 179 Y C -0.216 175.563 175.900 -0.202 0.000 1.154 179 Y CA -0.803 57.103 58.100 -0.324 0.000 1.055 179 Y CB 0.487 38.657 38.460 -0.484 0.000 1.295 179 Y HN 0.010 nan 8.280 nan 0.000 0.465 180 T N -1.001 113.583 114.554 0.050 0.000 2.952 180 T HA 0.735 5.070 4.350 -0.025 0.000 0.286 180 T C 0.623 175.378 174.700 0.092 0.000 1.024 180 T CA -0.107 61.990 62.100 -0.006 0.000 1.029 180 T CB 1.007 69.864 68.868 -0.018 0.000 1.094 180 T HN 2.173 nan 8.240 nan 0.000 0.515 181 G N 1.680 110.499 108.800 0.031 0.000 2.564 181 G HA2 -0.056 3.889 3.960 -0.025 0.000 0.273 181 G HA3 -0.056 3.889 3.960 -0.025 0.000 0.273 181 G C 0.058 175.034 174.900 0.125 0.000 1.242 181 G CA 0.160 45.286 45.100 0.044 0.000 0.951 181 G HN 2.084 nan 8.290 nan 0.000 0.564 182 S N -1.079 114.666 115.700 0.076 0.000 2.600 182 S HA 0.764 5.219 4.470 -0.025 0.000 0.300 182 S C -0.050 174.506 174.600 -0.074 0.000 1.087 182 S CA -0.658 57.587 58.200 0.075 0.000 0.965 182 S CB 1.995 65.220 63.200 0.042 0.000 1.089 182 S HN 0.942 nan 8.310 nan 0.000 0.496 183 I N 1.862 122.317 120.570 -0.191 0.000 2.496 183 I HA 0.220 4.374 4.170 -0.025 0.000 0.285 183 I C 0.208 176.139 176.117 -0.308 0.000 1.080 183 I CA 0.126 61.191 61.300 -0.392 0.000 1.404 183 I CB 0.945 38.587 38.000 -0.595 0.000 1.403 183 I HN 0.598 nan 8.210 nan 0.000 0.539 184 T N 5.714 120.085 114.554 -0.306 0.000 2.771 184 T HA 0.430 4.765 4.350 -0.025 0.000 0.281 184 T C -0.628 173.903 174.700 -0.281 0.000 0.982 184 T CA -0.297 61.695 62.100 -0.180 0.000 0.978 184 T CB 0.372 69.186 68.868 -0.089 0.000 0.930 184 T HN 0.147 nan 8.240 nan 0.000 0.447 185 Y N 1.318 121.594 120.300 -0.040 0.000 2.352 185 Y HA 0.598 5.134 4.550 -0.023 0.000 0.326 185 Y C 1.005 176.909 175.900 0.006 0.000 1.166 185 Y CA -0.454 57.618 58.100 -0.046 0.000 1.182 185 Y CB 1.817 40.251 38.460 -0.043 0.000 1.216 185 Y HN 0.486 nan 8.280 nan 0.000 0.474 186 T N 1.267 115.920 114.554 0.166 0.000 2.900 186 T HA 0.737 5.072 4.350 -0.025 0.000 0.303 186 T C -0.921 173.894 174.700 0.193 0.000 1.142 186 T CA -0.673 61.533 62.100 0.176 0.000 1.007 186 T CB 0.686 69.679 68.868 0.208 0.000 1.156 186 T HN 0.829 nan 8.240 nan 0.000 0.490 187 A N 2.377 125.315 122.820 0.197 0.000 2.445 187 A HA 0.600 4.905 4.320 -0.025 0.000 0.242 187 A C -0.218 177.506 177.584 0.233 0.000 1.075 187 A CA -0.211 51.933 52.037 0.179 0.000 0.777 187 A CB 0.142 19.227 19.000 0.141 0.000 1.013 187 A HN 0.711 nan 8.150 nan 0.000 0.493 188 V N 1.718 121.751 119.914 0.197 0.000 2.555 188 V HA 0.505 4.610 4.120 -0.025 0.000 0.302 188 V C 0.420 176.572 176.094 0.097 0.000 1.038 188 V CA -0.396 62.035 62.300 0.218 0.000 0.887 188 V CB 1.837 33.815 31.823 0.259 0.000 0.991 188 V HN 0.960 nan 8.190 nan 0.000 0.434 189 S N 2.283 118.047 115.700 0.106 0.000 2.442 189 S HA 0.342 4.797 4.470 -0.025 0.000 0.297 189 S C 0.870 175.428 174.600 -0.071 0.000 1.131 189 S CA 0.085 58.296 58.200 0.018 0.000 1.092 189 S CB 1.152 64.390 63.200 0.063 0.000 0.998 189 S HN 1.005 nan 8.310 nan 0.000 0.478 190 T N 2.106 116.522 114.554 -0.230 0.000 3.145 190 T HA 0.286 4.621 4.350 -0.025 0.000 0.255 190 T C 1.063 175.635 174.700 -0.213 0.000 1.039 190 T CA -0.240 61.622 62.100 -0.396 0.000 0.928 190 T CB -0.147 68.235 68.868 -0.811 0.000 1.029 190 T HN 0.641 nan 8.240 nan 0.000 0.554 191 K N 1.098 121.438 120.400 -0.099 0.000 2.209 191 K HA -0.019 4.286 4.320 -0.025 0.000 0.204 191 K C 1.941 178.513 176.600 -0.046 0.000 1.048 191 K CA 1.173 57.424 56.287 -0.060 0.000 0.940 191 K CB -0.005 32.483 32.500 -0.019 0.000 0.729 191 K HN 0.499 nan 8.250 nan 0.000 0.451 192 Q N -0.976 118.812 119.800 -0.020 0.000 2.219 192 Q HA 0.128 4.453 4.340 -0.025 0.000 0.209 192 Q C 0.568 176.387 176.000 -0.301 0.000 0.854 192 Q CA 0.280 56.051 55.803 -0.053 0.000 0.960 192 Q CB 1.392 30.220 28.738 0.150 0.000 1.116 192 Q HN 0.464 nan 8.270 nan 0.000 0.500 193 G N 0.618 109.284 108.800 -0.223 0.000 2.176 193 G HA2 -0.264 3.681 3.960 -0.025 0.000 0.253 193 G HA3 -0.264 3.681 3.960 -0.025 0.000 0.253 193 G C -0.144 174.727 174.900 -0.048 0.000 0.979 193 G CA -0.070 44.901 45.100 -0.215 0.000 0.641 193 G HN 0.239 nan 8.290 nan 0.000 0.530 194 F N -1.226 118.863 119.950 0.233 0.000 2.457 194 F HA 0.719 5.231 4.527 -0.024 0.000 0.330 194 F C 0.446 176.486 175.800 0.399 0.000 1.069 194 F CA -1.755 56.454 58.000 0.348 0.000 1.009 194 F CB 0.507 39.695 39.000 0.314 0.000 1.276 194 F HN 0.008 nan 8.300 nan 0.000 0.492 195 W N 1.786 123.541 121.300 0.758 0.000 1.828 195 W HA 0.271 4.917 4.660 -0.024 0.000 0.470 195 W C 0.107 176.966 176.519 0.568 0.000 0.786 195 W CA -0.188 57.544 57.345 0.647 0.000 1.816 195 W CB -0.360 29.448 29.460 0.581 0.000 1.798 195 W HN 0.319 nan 8.180 nan 0.000 0.252 196 E N 3.895 124.463 120.200 0.613 0.000 2.197 196 E HA 0.286 4.621 4.350 -0.025 0.000 0.281 196 E C -0.267 176.643 176.600 0.515 0.000 0.995 196 E CA -0.648 56.057 56.400 0.508 0.000 0.808 196 E CB 1.154 31.070 29.700 0.359 0.000 1.093 196 E HN 0.343 nan 8.360 nan 0.000 0.394 197 W N 2.084 123.505 121.300 0.201 0.000 3.018 197 W HA 0.486 5.129 4.660 -0.028 0.000 0.352 197 W C -1.714 174.879 176.519 0.123 0.000 1.230 197 W CA -1.063 56.372 57.345 0.150 0.000 1.162 197 W CB 0.516 30.066 29.460 0.149 0.000 1.483 197 W HN 0.247 nan 8.180 nan 0.000 0.584 198 T N 2.040 116.641 114.554 0.078 0.000 2.833 198 T HA 0.271 4.606 4.350 -0.025 0.000 0.297 198 T C -0.154 174.463 174.700 -0.138 0.000 1.015 198 T CA -0.196 61.828 62.100 -0.126 0.000 0.963 198 T CB 1.188 70.069 68.868 0.021 0.000 0.955 198 T HN 0.522 nan 8.240 nan 0.000 0.449 199 S N 2.067 117.455 115.700 -0.520 0.000 2.562 199 S HA 0.129 4.584 4.470 -0.025 0.000 0.281 199 S C 1.686 176.329 174.600 0.071 0.000 1.333 199 S CA -0.172 57.913 58.200 -0.191 0.000 1.052 199 S CB 0.446 63.505 63.200 -0.235 0.000 0.884 199 S HN 0.819 nan 8.310 nan 0.000 0.506 200 T N 1.716 116.400 114.554 0.217 0.000 3.113 200 T HA 0.485 4.820 4.350 -0.025 0.000 0.256 200 T C 1.032 175.893 174.700 0.269 0.000 1.131 200 T CA 0.346 62.594 62.100 0.247 0.000 1.074 200 T CB -0.423 68.609 68.868 0.273 0.000 0.944 200 T HN 1.225 nan 8.240 nan 0.000 0.516 201 G N 0.540 109.455 108.800 0.192 0.000 2.350 201 G HA2 0.414 4.359 3.960 -0.025 0.000 0.276 201 G HA3 0.414 4.359 3.960 -0.025 0.000 0.276 201 G C -1.919 172.782 174.900 -0.332 0.000 1.313 201 G CA -0.512 44.444 45.100 -0.241 0.000 0.903 201 G HN 0.800 nan 8.290 nan 0.000 0.490 202 Y N -2.183 117.525 120.300 -0.986 0.000 2.656 202 Y HA 0.913 5.448 4.550 -0.026 0.000 0.334 202 Y C -0.420 175.083 175.900 -0.661 0.000 1.179 202 Y CA -1.097 56.629 58.100 -0.624 0.000 1.050 202 Y CB 1.163 39.390 38.460 -0.389 0.000 1.308 202 Y HN 1.905 nan 8.280 nan 0.000 0.456 203 A N 1.198 123.705 122.820 -0.521 0.000 2.475 203 A HA 0.779 5.084 4.320 -0.025 0.000 0.301 203 A C -1.958 175.451 177.584 -0.291 0.000 1.059 203 A CA -0.888 50.910 52.037 -0.397 0.000 0.710 203 A CB 1.674 20.584 19.000 -0.149 0.000 1.288 203 A HN 0.841 nan 8.150 nan 0.000 0.408 204 V N 2.498 122.346 119.914 -0.110 0.000 2.370 204 V HA 0.601 4.706 4.120 -0.025 0.000 0.279 204 V C 1.270 177.342 176.094 -0.037 0.000 1.029 204 V CA 0.907 63.219 62.300 0.020 0.000 0.870 204 V CB 0.146 32.017 31.823 0.080 0.000 0.984 204 V HN 2.160 nan 8.190 nan 0.000 0.451 205 G N 5.282 114.074 108.800 -0.013 0.000 2.611 205 G HA2 -0.328 3.617 3.960 -0.025 0.000 0.301 205 G HA3 -0.328 3.617 3.960 -0.025 0.000 0.301 205 G C 0.946 175.814 174.900 -0.053 0.000 1.233 205 G CA 0.628 45.705 45.100 -0.039 0.000 0.993 205 G HN 1.527 nan 8.290 nan 0.000 0.553 206 S N 0.956 116.623 115.700 -0.055 0.000 2.634 206 S HA 0.532 4.987 4.470 -0.025 0.000 0.221 206 S C 1.208 175.776 174.600 -0.054 0.000 0.952 206 S CA 0.811 58.980 58.200 -0.052 0.000 0.930 206 S CB 0.087 63.260 63.200 -0.045 0.000 0.780 206 S HN 1.734 nan 8.310 nan 0.000 0.498 207 G N 1.601 110.364 108.800 -0.063 0.000 2.525 207 G HA2 0.473 4.418 3.960 -0.025 0.000 0.287 207 G HA3 0.473 4.418 3.960 -0.025 0.000 0.287 207 G C -0.025 174.831 174.900 -0.074 0.000 1.350 207 G CA -0.251 44.809 45.100 -0.067 0.000 1.039 207 G HN 0.466 nan 8.290 nan 0.000 0.513 208 T N -2.264 112.239 114.554 -0.085 0.000 2.907 208 T HA 0.386 4.721 4.350 -0.025 0.000 0.298 208 T C -0.237 174.386 174.700 -0.128 0.000 1.017 208 T CA -0.513 61.542 62.100 -0.076 0.000 1.118 208 T CB 1.000 69.826 68.868 -0.071 0.000 0.948 208 T HN 0.276 nan 8.240 nan 0.000 0.531 209 F N 3.181 123.000 119.950 -0.218 0.000 2.506 209 F HA 0.334 4.844 4.527 -0.029 0.000 0.371 209 F C 0.395 176.032 175.800 -0.272 0.000 1.078 209 F CA -0.607 57.231 58.000 -0.270 0.000 1.195 209 F CB 0.481 39.368 39.000 -0.188 0.000 1.099 209 F HN 0.366 nan 8.300 nan 0.000 0.548 210 K N 4.935 124.837 120.400 -0.829 0.000 2.234 210 K HA 0.168 4.473 4.320 -0.025 0.000 0.277 210 K C -0.303 175.936 176.600 -0.602 0.000 1.038 210 K CA -0.372 55.559 56.287 -0.593 0.000 0.888 210 K CB 1.205 33.316 32.500 -0.648 0.000 1.091 210 K HN 0.617 nan 8.250 nan 0.000 0.467 211 S N 1.274 116.859 115.700 -0.192 0.000 2.494 211 S HA 0.159 4.614 4.470 -0.025 0.000 0.312 211 S C 0.108 174.690 174.600 -0.029 0.000 1.121 211 S CA -0.511 57.675 58.200 -0.024 0.000 1.068 211 S CB 0.128 63.410 63.200 0.138 0.000 1.141 211 S HN 0.473 nan 8.310 nan 0.000 0.527 212 T N 2.486 117.019 114.554 -0.035 0.000 2.937 212 T HA 0.424 4.759 4.350 -0.025 0.000 0.297 212 T C -0.308 174.414 174.700 0.038 0.000 0.991 212 T CA -0.472 61.640 62.100 0.019 0.000 0.990 212 T CB 1.192 70.089 68.868 0.049 0.000 0.991 212 T HN 0.526 nan 8.240 nan 0.000 0.440 213 S N 4.382 120.104 115.700 0.037 0.000 2.537 213 S HA 0.375 4.830 4.470 -0.025 0.000 0.286 213 S C 0.038 174.643 174.600 0.008 0.000 1.299 213 S CA -0.178 58.040 58.200 0.030 0.000 1.067 213 S CB -0.264 62.953 63.200 0.028 0.000 0.864 213 S HN 0.593 nan 8.310 nan 0.000 0.494 214 I N 3.245 123.805 120.570 -0.017 0.000 2.466 214 I HA 0.195 4.350 4.170 -0.025 0.000 0.279 214 I C -0.193 175.854 176.117 -0.115 0.000 1.033 214 I CA -0.580 60.691 61.300 -0.048 0.000 1.123 214 I CB 1.323 39.312 38.000 -0.019 0.000 1.237 214 I HN 0.455 nan 8.210 nan 0.000 0.460 215 D N 5.481 125.831 120.400 -0.083 0.000 2.343 215 D HA 0.475 5.100 4.640 -0.025 0.000 0.255 215 D C -0.028 176.221 176.300 -0.085 0.000 1.187 215 D CA 0.499 54.444 54.000 -0.091 0.000 0.875 215 D CB 1.460 42.246 40.800 -0.024 0.000 1.136 215 D HN 0.734 nan 8.370 nan 0.000 0.469 216 G N 2.371 111.097 108.800 -0.123 0.000 2.645 216 G HA2 0.541 4.486 3.960 -0.025 0.000 0.292 216 G HA3 0.541 4.486 3.960 -0.025 0.000 0.292 216 G C -0.926 174.060 174.900 0.143 0.000 1.415 216 G CA -0.770 44.342 45.100 0.021 0.000 0.785 216 G HN 0.580 nan 8.290 nan 0.000 0.483 217 I N -2.207 118.541 120.570 0.298 0.000 2.530 217 I HA 0.847 5.002 4.170 -0.025 0.000 0.297 217 I C 0.164 176.646 176.117 0.610 0.000 1.011 217 I CA -1.324 60.229 61.300 0.421 0.000 1.107 217 I CB 2.417 40.479 38.000 0.104 0.000 1.285 217 I HN 0.663 nan 8.210 nan 0.000 0.436 218 A N 3.628 126.861 122.820 0.689 0.000 2.310 218 A HA 0.411 4.716 4.320 -0.025 0.000 0.300 218 A C -0.685 177.193 177.584 0.490 0.000 1.269 218 A CA -0.083 52.294 52.037 0.567 0.000 0.909 218 A CB -0.103 19.108 19.000 0.353 0.000 1.144 218 A HN 0.737 nan 8.150 nan 0.000 0.540 219 D N 2.759 123.391 120.400 0.386 0.000 2.375 219 D HA 0.200 4.825 4.640 -0.025 0.000 0.259 219 D C 1.304 177.758 176.300 0.256 0.000 1.235 219 D CA 0.275 54.457 54.000 0.303 0.000 0.924 219 D CB 0.930 41.870 40.800 0.232 0.000 1.143 219 D HN 0.453 nan 8.370 nan 0.000 0.529 220 T N -0.434 114.259 114.554 0.232 0.000 3.007 220 T HA 0.022 4.357 4.350 -0.025 0.000 0.270 220 T C 1.696 176.521 174.700 0.209 0.000 1.107 220 T CA 0.759 62.981 62.100 0.204 0.000 1.118 220 T CB 0.060 69.050 68.868 0.203 0.000 0.889 220 T HN 0.289 nan 8.240 nan 0.000 0.506 221 G N 0.446 109.365 108.800 0.198 0.000 2.985 221 G HA2 0.251 4.196 3.960 -0.025 0.000 0.209 221 G HA3 0.251 4.196 3.960 -0.025 0.000 0.209 221 G C 0.274 175.272 174.900 0.164 0.000 1.165 221 G CA -0.125 45.080 45.100 0.175 0.000 0.776 221 G HN 0.498 nan 8.290 nan 0.000 0.541 222 T N 0.128 114.791 114.554 0.182 0.000 2.797 222 T HA 0.370 4.704 4.350 -0.025 0.000 0.279 222 T C 1.344 176.153 174.700 0.181 0.000 0.991 222 T CA -0.367 61.840 62.100 0.178 0.000 0.979 222 T CB 1.930 70.912 68.868 0.191 0.000 0.943 222 T HN -0.020 nan 8.240 nan 0.000 0.444 223 T N 3.034 117.677 114.554 0.148 0.000 2.770 223 T HA 0.121 4.456 4.350 -0.025 0.000 0.263 223 T C 0.961 175.681 174.700 0.032 0.000 1.039 223 T CA 0.932 63.093 62.100 0.101 0.000 1.142 223 T CB -0.074 68.794 68.868 0.001 0.000 0.868 223 T HN 0.326 nan 8.240 nan 0.000 0.435 224 L N 0.505 121.702 121.223 -0.044 0.000 2.376 224 L HA 0.579 4.904 4.340 -0.025 0.000 0.267 224 L C -0.509 176.193 176.870 -0.281 0.000 1.035 224 L CA -1.270 53.412 54.840 -0.264 0.000 0.800 224 L CB 0.685 42.410 42.059 -0.557 0.000 1.290 224 L HN 0.093 nan 8.230 nan 0.000 0.462 225 L N 0.995 121.964 121.223 -0.424 0.000 2.262 225 L HA 0.354 4.679 4.340 -0.025 0.000 0.288 225 L C -1.284 175.223 176.870 -0.605 0.000 1.035 225 L CA 0.124 54.705 54.840 -0.431 0.000 0.820 225 L CB 0.095 41.904 42.059 -0.415 0.000 1.204 225 L HN 0.180 nan 8.230 nan 0.000 0.424 226 Y N 6.027 126.141 120.300 -0.309 0.000 2.342 226 Y HA 0.646 5.182 4.550 -0.023 0.000 0.338 226 Y C -0.189 175.498 175.900 -0.355 0.000 0.965 226 Y CA -0.389 57.555 58.100 -0.260 0.000 1.159 226 Y CB 1.197 39.558 38.460 -0.165 0.000 1.157 226 Y HN 0.480 nan 8.280 nan 0.000 0.486 227 L N 4.683 125.779 121.223 -0.213 0.000 2.303 227 L HA 0.631 4.956 4.340 -0.025 0.000 0.256 227 L C -2.547 174.223 176.870 -0.166 0.000 1.034 227 L CA -2.734 51.936 54.840 -0.284 0.000 0.832 227 L CB 2.665 44.468 42.059 -0.426 0.000 1.403 227 L HN 0.317 nan 8.230 nan 0.000 0.419 228 P HA 0.010 nan 4.420 nan 0.000 0.267 228 P C -0.047 177.213 177.300 -0.067 0.000 1.200 228 P CA 0.097 63.142 63.100 -0.091 0.000 0.772 228 P CB 0.724 32.371 31.700 -0.087 0.000 0.855 229 A N 2.517 125.330 122.820 -0.011 0.000 1.917 229 A HA -0.228 4.077 4.320 -0.025 0.000 0.219 229 A C 2.285 179.885 177.584 0.027 0.000 1.182 229 A CA 2.620 54.679 52.037 0.036 0.000 0.633 229 A CB -1.871 17.161 19.000 0.053 0.000 0.819 229 A HN 0.548 nan 8.150 nan 0.000 0.448 230 T N -1.193 113.363 114.554 0.003 0.000 2.821 230 T HA -0.072 4.263 4.350 -0.025 0.000 0.267 230 T C 1.757 176.442 174.700 -0.025 0.000 1.046 230 T CA 1.596 63.703 62.100 0.012 0.000 1.139 230 T CB -0.376 68.505 68.868 0.022 0.000 0.871 230 T HN 0.132 nan 8.240 nan 0.000 0.454 231 V N 1.029 120.863 119.914 -0.134 0.000 2.307 231 V HA -0.092 4.013 4.120 -0.025 0.000 0.245 231 V C 2.712 178.672 176.094 -0.222 0.000 1.045 231 V CA 1.476 63.569 62.300 -0.345 0.000 1.024 231 V CB -0.608 30.871 31.823 -0.572 0.000 0.651 231 V HN 0.350 nan 8.190 nan 0.000 0.449 232 V N -0.435 119.377 119.914 -0.171 0.000 2.343 232 V HA -0.250 3.855 4.120 -0.025 0.000 0.247 232 V C 2.660 178.707 176.094 -0.078 0.000 1.051 232 V CA 2.307 64.519 62.300 -0.146 0.000 1.036 232 V CB -0.674 31.108 31.823 -0.068 0.000 0.654 232 V HN 0.590 nan 8.190 nan 0.000 0.451 233 S N -0.238 115.469 115.700 0.012 0.000 2.368 233 S HA -0.192 4.263 4.470 -0.025 0.000 0.225 233 S C 2.146 176.774 174.600 0.046 0.000 1.030 233 S CA 1.584 59.828 58.200 0.073 0.000 0.999 233 S CB -0.321 62.953 63.200 0.124 0.000 0.844 233 S HN 0.626 nan 8.310 nan 0.000 0.459 234 A N -0.072 122.772 122.820 0.040 0.000 1.933 234 A HA -0.063 4.242 4.320 -0.025 0.000 0.218 234 A C 1.983 179.576 177.584 0.016 0.000 1.175 234 A CA 1.676 53.751 52.037 0.064 0.000 0.628 234 A CB -1.085 18.009 19.000 0.157 0.000 0.814 234 A HN 0.747 nan 8.150 nan 0.000 0.444 235 Y N -1.082 119.132 120.300 -0.144 0.000 2.114 235 Y HA -0.231 4.301 4.550 -0.029 0.000 0.284 235 Y C 2.049 177.703 175.900 -0.411 0.000 1.143 235 Y CA 1.962 59.874 58.100 -0.312 0.000 1.135 235 Y CB -0.519 37.612 38.460 -0.549 0.000 0.980 235 Y HN 0.431 nan 8.280 nan 0.000 0.499 236 W N -0.169 120.995 121.300 -0.226 0.000 2.595 236 W HA 0.052 4.701 4.660 -0.018 0.000 0.257 236 W C 2.476 178.887 176.519 -0.180 0.000 1.267 236 W CA 0.772 57.947 57.345 -0.283 0.000 1.300 236 W CB -0.402 28.821 29.460 -0.395 0.000 1.120 236 W HN 0.155 nan 8.180 nan 0.000 0.618 237 A N -0.054 122.781 122.820 0.024 0.000 2.076 237 A HA -0.205 4.100 4.320 -0.025 0.000 0.220 237 A C 1.820 179.380 177.584 -0.040 0.000 1.160 237 A CA 1.186 53.235 52.037 0.021 0.000 0.653 237 A CB -0.322 18.689 19.000 0.020 0.000 0.801 237 A HN 0.198 nan 8.150 nan 0.000 0.455 238 Q N -0.517 119.188 119.800 -0.159 0.000 2.280 238 Q HA 0.199 4.524 4.340 -0.025 0.000 0.202 238 Q C -0.634 175.260 176.000 -0.177 0.000 0.903 238 Q CA 0.269 55.960 55.803 -0.186 0.000 0.948 238 Q CB 0.302 28.875 28.738 -0.276 0.000 1.058 238 Q HN 0.353 nan 8.270 nan 0.000 0.493 239 V N 1.695 121.556 119.914 -0.089 0.000 2.349 239 V HA 0.098 4.203 4.120 -0.025 0.000 0.284 239 V C 1.189 177.345 176.094 0.103 0.000 1.014 239 V CA -0.107 62.202 62.300 0.016 0.000 0.826 239 V CB 1.525 33.416 31.823 0.115 0.000 1.009 239 V HN 0.216 nan 8.190 nan 0.000 0.431 240 S N 3.115 118.864 115.700 0.082 0.000 2.423 240 S HA -0.068 4.387 4.470 -0.025 0.000 0.231 240 S C 1.754 176.418 174.600 0.106 0.000 1.014 240 S CA 1.146 59.394 58.200 0.080 0.000 0.965 240 S CB -0.078 63.156 63.200 0.058 0.000 0.785 240 S HN 0.886 nan 8.310 nan 0.000 0.495 241 G N 0.692 109.578 108.800 0.144 0.000 3.042 241 G HA2 0.529 4.474 3.960 -0.025 0.000 0.212 241 G HA3 0.529 4.474 3.960 -0.025 0.000 0.212 241 G C 0.343 175.345 174.900 0.170 0.000 1.166 241 G CA 0.106 45.293 45.100 0.146 0.000 0.767 241 G HN 0.769 nan 8.290 nan 0.000 0.546 242 A N 0.787 123.738 122.820 0.218 0.000 2.388 242 A HA 0.657 4.962 4.320 -0.025 0.000 0.257 242 A C 0.262 177.940 177.584 0.157 0.000 1.095 242 A CA -0.254 51.910 52.037 0.212 0.000 0.791 242 A CB 0.342 19.532 19.000 0.318 0.000 1.029 242 A HN 0.488 nan 8.150 nan 0.000 0.489 243 K N 0.680 121.131 120.400 0.084 0.000 2.532 243 K HA 0.595 4.900 4.320 -0.025 0.000 0.265 243 K C -0.680 175.833 176.600 -0.145 0.000 0.948 243 K CA -0.523 55.783 56.287 0.031 0.000 0.842 243 K CB 1.496 33.999 32.500 0.005 0.000 1.392 243 K HN 0.389 nan 8.250 nan 0.000 0.436 244 S N 0.749 116.243 115.700 -0.342 0.000 2.528 244 S HA 0.138 4.593 4.470 -0.025 0.000 0.277 244 S C -0.566 173.869 174.600 -0.275 0.000 1.297 244 S CA -0.402 57.450 58.200 -0.581 0.000 1.052 244 S CB 0.370 63.170 63.200 -0.666 0.000 0.917 244 S HN 0.545 nan 8.310 nan 0.000 0.492 245 S N 3.721 119.293 115.700 -0.214 0.000 2.498 245 S HA 0.313 4.768 4.470 -0.025 0.000 0.324 245 S C 1.122 175.679 174.600 -0.072 0.000 1.071 245 S CA -0.620 57.522 58.200 -0.098 0.000 1.113 245 S CB 1.120 64.297 63.200 -0.037 0.000 0.976 245 S HN 0.803 nan 8.310 nan 0.000 0.462 246 S N 3.844 119.506 115.700 -0.063 0.000 2.359 246 S HA -0.136 4.319 4.470 -0.025 0.000 0.224 246 S C 2.177 176.766 174.600 -0.018 0.000 1.035 246 S CA 2.366 60.541 58.200 -0.041 0.000 1.018 246 S CB -0.562 62.615 63.200 -0.037 0.000 0.876 246 S HN 0.948 nan 8.310 nan 0.000 0.448 247 S N 0.358 116.049 115.700 -0.015 0.000 2.371 247 S HA -0.000 4.455 4.470 -0.025 0.000 0.224 247 S C 1.829 176.429 174.600 0.000 0.000 1.029 247 S CA 1.213 59.408 58.200 -0.008 0.000 0.978 247 S CB -0.703 62.491 63.200 -0.011 0.000 0.833 247 S HN 0.351 nan 8.310 nan 0.000 0.466 248 V N 1.436 121.361 119.914 0.017 0.000 2.719 248 V HA 0.285 4.390 4.120 -0.025 0.000 0.252 248 V C 1.916 178.052 176.094 0.069 0.000 1.065 248 V CA 0.998 63.321 62.300 0.037 0.000 1.086 248 V CB -1.112 30.767 31.823 0.094 0.000 0.700 248 V HN 0.871 nan 8.190 nan 0.000 0.467 249 G N -0.918 107.940 108.800 0.098 0.000 2.145 249 G HA2 0.214 4.159 3.960 -0.025 0.000 0.176 249 G HA3 0.214 4.159 3.960 -0.025 0.000 0.176 249 G C 0.264 175.313 174.900 0.248 0.000 1.013 249 G CA -0.223 44.953 45.100 0.126 0.000 0.689 249 G HN 1.336 nan 8.290 nan 0.000 0.506 250 G N -1.748 107.161 108.800 0.182 0.000 2.323 250 G HA2 0.527 4.472 3.960 -0.025 0.000 0.291 250 G HA3 0.527 4.472 3.960 -0.025 0.000 0.291 250 G C -0.826 173.917 174.900 -0.262 0.000 1.278 250 G CA -0.545 44.546 45.100 -0.015 0.000 0.860 250 G HN 0.682 nan 8.290 nan 0.000 0.504 251 Y N 0.228 120.260 120.300 -0.447 0.000 2.526 251 Y HA 0.396 4.933 4.550 -0.022 0.000 0.330 251 Y C 1.197 176.721 175.900 -0.627 0.000 1.156 251 Y CA 0.460 58.176 58.100 -0.641 0.000 1.419 251 Y CB 1.175 38.889 38.460 -1.242 0.000 1.250 251 Y HN 0.557 nan 8.280 nan 0.000 0.540 252 V N 2.547 122.318 119.914 -0.239 0.000 2.914 252 V HA 0.891 4.996 4.120 -0.025 0.000 0.314 252 V C -0.941 175.146 176.094 -0.011 0.000 1.084 252 V CA -1.221 61.017 62.300 -0.103 0.000 0.963 252 V CB 1.936 33.742 31.823 -0.029 0.000 1.025 252 V HN 0.649 nan 8.190 nan 0.000 0.432 253 F N 0.568 120.469 119.950 -0.082 0.000 2.741 253 F HA 0.975 5.489 4.527 -0.022 0.000 0.313 253 F C -3.293 172.542 175.800 0.058 0.000 1.153 253 F CA -2.765 55.235 58.000 -0.001 0.000 0.931 253 F CB 0.889 39.929 39.000 0.066 0.000 1.335 253 F HN 0.372 nan 8.300 nan 0.000 0.460 254 P HA 0.180 nan 4.420 nan 0.000 0.271 254 P C 0.338 177.605 177.300 -0.055 0.000 1.226 254 P CA -0.193 62.893 63.100 -0.023 0.000 0.765 254 P CB 0.797 32.558 31.700 0.102 0.000 0.835 255 c N 1.665 120.167 118.600 -0.162 0.000 2.410 255 c HA -0.133 4.422 4.570 -0.025 0.000 0.281 255 c C 2.498 176.664 174.090 0.127 0.000 1.318 255 c CA 1.775 58.073 56.329 -0.052 0.000 1.776 255 c CB -1.800 40.677 42.510 -0.055 0.000 1.942 255 c HN 0.651 nan 8.230 nan 0.000 0.508 256 S N 1.062 116.828 115.700 0.110 0.000 2.555 256 S HA 0.234 4.689 4.470 -0.025 0.000 0.230 256 S C 0.856 175.557 174.600 0.169 0.000 0.978 256 S CA 0.550 58.824 58.200 0.122 0.000 0.934 256 S CB -0.362 62.887 63.200 0.082 0.000 0.766 256 S HN 0.608 nan 8.310 nan 0.000 0.533 257 A N 1.739 124.713 122.820 0.258 0.000 2.483 257 A HA 0.446 4.751 4.320 -0.025 0.000 0.238 257 A C 0.393 178.098 177.584 0.202 0.000 1.070 257 A CA -0.028 52.159 52.037 0.250 0.000 0.770 257 A CB -0.093 19.126 19.000 0.365 0.000 1.008 257 A HN 0.334 nan 8.150 nan 0.000 0.497 258 T N 4.041 118.669 114.554 0.123 0.000 2.811 258 T HA 0.413 4.748 4.350 -0.025 0.000 0.309 258 T C 0.163 174.891 174.700 0.048 0.000 1.005 258 T CA -0.001 62.154 62.100 0.090 0.000 0.955 258 T CB -0.351 68.555 68.868 0.063 0.000 0.970 258 T HN 0.430 nan 8.240 nan 0.000 0.496 259 L N 5.660 126.908 121.223 0.041 0.000 2.417 259 L HA 0.340 4.664 4.340 -0.025 0.000 0.268 259 L C -1.432 175.420 176.870 -0.030 0.000 1.158 259 L CA -1.974 52.845 54.840 -0.035 0.000 0.819 259 L CB 0.183 42.220 42.059 -0.037 0.000 1.112 259 L HN 0.337 nan 8.230 nan 0.000 0.458 260 P HA 0.089 nan 4.420 nan 0.000 0.272 260 P C -0.538 176.813 177.300 0.084 0.000 1.230 260 P CA -0.505 62.564 63.100 -0.052 0.000 0.788 260 P CB 0.830 32.427 31.700 -0.172 0.000 0.949 261 S N 1.225 116.959 115.700 0.057 0.000 2.596 261 S HA 0.379 4.834 4.470 -0.025 0.000 0.260 261 S C -0.476 174.249 174.600 0.208 0.000 1.336 261 S CA -0.340 57.907 58.200 0.077 0.000 0.993 261 S CB 0.067 63.262 63.200 -0.009 0.000 0.923 261 S HN 0.466 nan 8.310 nan 0.000 0.567 262 F N 0.240 120.193 119.950 0.006 0.000 2.539 262 F HA 0.491 5.004 4.527 -0.023 0.000 0.318 262 F C -0.586 175.249 175.800 0.059 0.000 1.135 262 F CA -0.277 57.738 58.000 0.026 0.000 0.915 262 F CB 1.928 40.835 39.000 -0.155 0.000 1.176 262 F HN 0.668 nan 8.300 nan 0.000 0.440 263 T N 7.169 121.492 114.554 -0.385 0.000 2.797 263 T HA 0.544 4.879 4.350 -0.025 0.000 0.279 263 T C -0.971 173.652 174.700 -0.127 0.000 0.991 263 T CA -0.266 61.720 62.100 -0.189 0.000 0.979 263 T CB 0.703 69.491 68.868 -0.132 0.000 0.943 263 T HN 0.414 nan 8.240 nan 0.000 0.444 264 F N 0.030 120.012 119.950 0.055 0.000 2.522 264 F HA 0.867 5.382 4.527 -0.020 0.000 0.324 264 F C 0.313 176.230 175.800 0.194 0.000 1.077 264 F CA -1.486 56.628 58.000 0.190 0.000 0.944 264 F CB 0.893 40.123 39.000 0.384 0.000 1.175 264 F HN 0.610 nan 8.300 nan 0.000 0.468 265 G N 0.978 110.081 108.800 0.504 0.000 2.377 265 G HA2 0.529 4.474 3.960 -0.025 0.000 0.299 265 G HA3 0.529 4.474 3.960 -0.025 0.000 0.299 265 G C -1.554 173.533 174.900 0.312 0.000 1.150 265 G CA -0.788 44.522 45.100 0.351 0.000 0.847 265 G HN 0.703 nan 8.290 nan 0.000 0.501 266 V N 3.033 123.016 119.914 0.114 0.000 2.340 266 V HA 0.621 4.726 4.120 -0.025 0.000 0.277 266 V C 1.107 177.246 176.094 0.074 0.000 1.017 266 V CA 0.378 62.745 62.300 0.112 0.000 0.820 266 V CB 0.033 31.791 31.823 -0.109 0.000 1.028 266 V HN 1.571 nan 8.190 nan 0.000 0.436 267 G N 4.869 113.749 108.800 0.133 0.000 2.611 267 G HA2 -0.321 3.624 3.960 -0.025 0.000 0.301 267 G HA3 -0.321 3.624 3.960 -0.025 0.000 0.301 267 G C 1.127 176.033 174.900 0.011 0.000 1.233 267 G CA 0.638 45.785 45.100 0.077 0.000 0.993 267 G HN 0.690 nan 8.290 nan 0.000 0.553 268 S N 1.273 116.954 115.700 -0.032 0.000 2.522 268 S HA 0.462 4.917 4.470 -0.025 0.000 0.227 268 S C 1.289 175.801 174.600 -0.146 0.000 0.986 268 S CA 1.178 59.320 58.200 -0.097 0.000 0.929 268 S CB -0.243 62.912 63.200 -0.075 0.000 0.769 268 S HN 1.316 nan 8.310 nan 0.000 0.529 269 A N 1.944 124.695 122.820 -0.115 0.000 2.257 269 A HA 0.707 5.012 4.320 -0.025 0.000 0.289 269 A C 0.193 177.664 177.584 -0.188 0.000 1.095 269 A CA -0.481 51.470 52.037 -0.144 0.000 0.836 269 A CB 0.550 19.479 19.000 -0.119 0.000 1.111 269 A HN 0.203 nan 8.150 nan 0.000 0.497 270 R N 0.568 120.936 120.500 -0.219 0.000 2.574 270 R HA 0.448 4.773 4.340 -0.025 0.000 0.288 270 R C -1.558 174.540 176.300 -0.336 0.000 1.004 270 R CA -0.564 55.380 56.100 -0.261 0.000 0.895 270 R CB 1.416 31.578 30.300 -0.231 0.000 1.191 270 R HN 0.567 nan 8.270 nan 0.000 0.444 271 I N 3.320 123.550 120.570 -0.566 0.000 2.354 271 I HA 0.307 4.462 4.170 -0.025 0.000 0.292 271 I C 0.145 175.961 176.117 -0.502 0.000 0.989 271 I CA -0.917 59.994 61.300 -0.649 0.000 1.188 271 I CB 1.846 39.179 38.000 -1.112 0.000 1.342 271 I HN 0.171 nan 8.210 nan 0.000 0.457 272 V N 7.487 127.238 119.914 -0.273 0.000 2.350 272 V HA 0.383 4.488 4.120 -0.025 0.000 0.276 272 V C 0.406 176.417 176.094 -0.138 0.000 1.028 272 V CA -0.561 61.639 62.300 -0.168 0.000 0.860 272 V CB 1.529 33.265 31.823 -0.146 0.000 0.990 272 V HN 0.417 nan 8.190 nan 0.000 0.453 273 I N 7.768 128.315 120.570 -0.038 0.000 2.322 273 I HA 0.279 4.434 4.170 -0.025 0.000 0.292 273 I C -2.166 173.829 176.117 -0.202 0.000 1.060 273 I CA -1.774 59.475 61.300 -0.084 0.000 1.309 273 I CB 1.202 39.277 38.000 0.126 0.000 1.415 273 I HN 0.388 nan 8.210 nan 0.000 0.492 274 P HA 0.003 nan 4.420 nan 0.000 0.267 274 P C 1.077 178.277 177.300 -0.166 0.000 1.200 274 P CA 0.068 62.950 63.100 -0.362 0.000 0.772 274 P CB 0.782 32.129 31.700 -0.589 0.000 0.855 275 G N 2.069 110.841 108.800 -0.047 0.000 2.469 275 G HA2 -0.279 3.665 3.960 -0.025 0.000 0.220 275 G HA3 -0.279 3.665 3.960 -0.025 0.000 0.220 275 G C 0.989 175.948 174.900 0.099 0.000 1.136 275 G CA 0.697 45.819 45.100 0.036 0.000 0.759 275 G HN 0.413 nan 8.290 nan 0.000 0.562 276 D N -0.205 120.265 120.400 0.117 0.000 2.182 276 D HA -0.099 4.526 4.640 -0.025 0.000 0.201 276 D C 1.994 178.506 176.300 0.354 0.000 0.986 276 D CA 0.685 54.829 54.000 0.241 0.000 0.847 276 D CB -0.272 40.676 40.800 0.246 0.000 0.942 276 D HN 0.388 nan 8.370 nan 0.000 0.467 277 Y N 0.372 120.639 120.300 -0.054 0.000 2.421 277 Y HA 0.025 4.566 4.550 -0.016 0.000 0.292 277 Y C 2.222 178.224 175.900 0.170 0.000 1.136 277 Y CA -0.018 58.097 58.100 0.025 0.000 1.255 277 Y CB -0.547 37.864 38.460 -0.082 0.000 0.991 277 Y HN 0.053 nan 8.280 nan 0.000 0.552 278 I N -0.709 120.019 120.570 0.262 0.000 3.419 278 I HA -0.063 4.092 4.170 -0.025 0.000 0.286 278 I C 0.358 176.667 176.117 0.320 0.000 1.268 278 I CA 0.348 61.744 61.300 0.161 0.000 1.414 278 I CB -0.022 37.927 38.000 -0.085 0.000 1.074 278 I HN -0.082 nan 8.210 nan 0.000 0.457 279 D N 0.936 121.581 120.400 0.409 0.000 2.402 279 D HA -0.058 4.567 4.640 -0.025 0.000 0.235 279 D C 0.872 177.503 176.300 0.552 0.000 1.226 279 D CA -0.126 54.231 54.000 0.596 0.000 0.918 279 D CB 0.386 41.523 40.800 0.562 0.000 1.043 279 D HN 0.085 nan 8.370 nan 0.000 0.506 280 F N 3.670 123.869 119.950 0.415 0.000 2.146 280 F HA 0.176 4.686 4.527 -0.027 0.000 0.298 280 F C 1.211 177.177 175.800 0.276 0.000 1.096 280 F CA 1.612 59.809 58.000 0.328 0.000 1.275 280 F CB -0.054 39.155 39.000 0.348 0.000 1.008 280 F HN 0.487 nan 8.300 nan 0.000 0.480 281 G N -1.199 107.678 108.800 0.129 0.000 2.368 281 G HA2 0.186 4.131 3.960 -0.025 0.000 0.302 281 G HA3 0.186 4.131 3.960 -0.025 0.000 0.302 281 G C -3.131 171.776 174.900 0.012 0.000 1.329 281 G CA -0.973 44.110 45.100 -0.029 0.000 0.935 281 G HN -0.084 nan 8.290 nan 0.000 0.590 282 P HA 0.257 nan 4.420 nan 0.000 0.269 282 P C 1.615 178.908 177.300 -0.013 0.000 1.209 282 P CA -0.262 62.816 63.100 -0.037 0.000 0.776 282 P CB 0.417 32.087 31.700 -0.049 0.000 0.876 283 I N -0.158 120.410 120.570 -0.003 0.000 2.361 283 I HA -0.115 4.040 4.170 -0.025 0.000 0.251 283 I C 0.442 176.543 176.117 -0.026 0.000 1.133 283 I CA 1.156 62.457 61.300 0.001 0.000 1.413 283 I CB -0.393 37.612 38.000 0.008 0.000 1.073 283 I HN 0.275 nan 8.210 nan 0.000 0.424 284 S N -0.463 115.219 115.700 -0.030 0.000 2.579 284 S HA 0.407 4.861 4.470 -0.025 0.000 0.272 284 S C -0.139 174.439 174.600 -0.037 0.000 1.141 284 S CA -0.754 57.425 58.200 -0.034 0.000 0.843 284 S CB 1.325 64.507 63.200 -0.030 0.000 1.122 284 S HN 0.156 nan 8.310 nan 0.000 0.468 285 T N 1.965 116.496 114.554 -0.038 0.000 2.866 285 T HA 0.425 4.760 4.350 -0.025 0.000 0.293 285 T C 1.570 176.250 174.700 -0.033 0.000 1.005 285 T CA 1.437 63.514 62.100 -0.039 0.000 1.162 285 T CB -0.345 68.501 68.868 -0.037 0.000 0.968 285 T HN 1.946 nan 8.240 nan 0.000 0.530 286 G N 2.845 111.625 108.800 -0.033 0.000 2.179 286 G HA2 -0.291 3.654 3.960 -0.025 0.000 0.260 286 G HA3 -0.291 3.654 3.960 -0.025 0.000 0.260 286 G C 0.486 175.369 174.900 -0.027 0.000 0.977 286 G CA 0.287 45.370 45.100 -0.027 0.000 0.641 286 G HN 0.971 nan 8.290 nan 0.000 0.533 287 S N 0.254 115.935 115.700 -0.032 0.000 2.573 287 S HA 0.470 4.925 4.470 -0.025 0.000 0.277 287 S C 1.831 176.407 174.600 -0.041 0.000 1.346 287 S CA 0.875 59.054 58.200 -0.035 0.000 1.034 287 S CB 0.793 63.970 63.200 -0.038 0.000 0.879 287 S HN 1.282 nan 8.310 nan 0.000 0.528 288 S N 2.235 117.911 115.700 -0.039 0.000 2.558 288 S HA 0.178 4.633 4.470 -0.025 0.000 0.217 288 S C 0.441 174.992 174.600 -0.080 0.000 0.975 288 S CA -0.380 57.793 58.200 -0.044 0.000 0.912 288 S CB 0.025 63.209 63.200 -0.026 0.000 0.776 288 S HN 0.429 nan 8.310 nan 0.000 0.526 289 S N 0.818 116.461 115.700 -0.096 0.000 2.489 289 S HA 0.614 5.069 4.470 -0.025 0.000 0.291 289 S C -0.392 174.090 174.600 -0.198 0.000 1.151 289 S CA -0.634 57.473 58.200 -0.155 0.000 1.082 289 S CB 1.142 64.287 63.200 -0.091 0.000 1.019 289 S HN 0.444 nan 8.310 nan 0.000 0.492 290 c N 2.602 120.952 118.600 -0.416 0.000 2.529 290 c HA 0.618 5.173 4.570 -0.025 0.000 0.329 290 c C -0.241 173.721 174.090 -0.215 0.000 1.194 290 c CA -0.852 55.244 56.329 -0.388 0.000 1.779 290 c CB 0.618 42.732 42.510 -0.659 0.000 2.322 290 c HN 0.874 nan 8.230 nan 0.000 0.500 291 F N 1.676 121.628 119.950 0.002 0.000 2.394 291 F HA 0.551 5.064 4.527 -0.024 0.000 0.340 291 F C 0.837 176.898 175.800 0.435 0.000 1.105 291 F CA 0.058 58.164 58.000 0.176 0.000 1.124 291 F CB 0.752 39.897 39.000 0.241 0.000 1.145 291 F HN 0.702 nan 8.300 nan 0.000 0.505 292 G N 2.654 111.360 108.800 -0.156 0.000 2.483 292 G HA2 0.371 4.316 3.960 -0.025 0.000 0.248 292 G HA3 0.371 4.316 3.960 -0.025 0.000 0.248 292 G C 0.787 175.740 174.900 0.088 0.000 1.248 292 G CA -0.198 45.002 45.100 0.166 0.000 0.838 292 G HN 1.034 nan 8.290 nan 0.000 0.566 293 G N 0.370 109.322 108.800 0.252 0.000 2.880 293 G HA2 0.192 4.137 3.960 -0.025 0.000 0.209 293 G HA3 0.192 4.137 3.960 -0.025 0.000 0.209 293 G C 0.521 175.314 174.900 -0.179 0.000 1.157 293 G CA -0.081 45.054 45.100 0.057 0.000 0.779 293 G HN 0.521 nan 8.290 nan 0.000 0.539 294 I N 0.977 121.451 120.570 -0.160 0.000 2.389 294 I HA 0.383 4.538 4.170 -0.025 0.000 0.288 294 I C -0.866 175.186 176.117 -0.109 0.000 0.999 294 I CA -0.622 60.461 61.300 -0.361 0.000 1.129 294 I CB 1.860 39.413 38.000 -0.745 0.000 1.288 294 I HN -0.054 nan 8.210 nan 0.000 0.444 295 Q N 3.323 122.968 119.800 -0.258 0.000 2.456 295 Q HA 0.371 4.696 4.340 -0.025 0.000 0.283 295 Q C -0.690 175.333 176.000 0.037 0.000 1.084 295 Q CA -0.763 55.010 55.803 -0.050 0.000 0.801 295 Q CB 2.430 31.107 28.738 -0.101 0.000 1.434 295 Q HN 0.601 nan 8.270 nan 0.000 0.419 296 S N 0.219 116.025 115.700 0.177 0.000 2.562 296 S HA 0.056 4.511 4.470 -0.025 0.000 0.281 296 S C 0.950 175.660 174.600 0.183 0.000 1.333 296 S CA 0.354 58.639 58.200 0.143 0.000 1.052 296 S CB 0.341 63.635 63.200 0.157 0.000 0.884 296 S HN 0.621 nan 8.310 nan 0.000 0.506 297 S N 3.974 119.731 115.700 0.095 0.000 2.593 297 S HA 0.170 4.625 4.470 -0.025 0.000 0.217 297 S C 1.734 176.334 174.600 0.001 0.000 0.966 297 S CA 0.217 58.443 58.200 0.043 0.000 0.914 297 S CB -0.276 62.917 63.200 -0.012 0.000 0.776 297 S HN 0.857 nan 8.310 nan 0.000 0.523 298 A N 2.032 124.865 122.820 0.022 0.000 1.908 298 A HA 0.144 4.449 4.320 -0.025 0.000 0.218 298 A C 2.257 179.839 177.584 -0.003 0.000 1.181 298 A CA 1.526 53.568 52.037 0.009 0.000 0.627 298 A CB -1.557 17.456 19.000 0.022 0.000 0.818 298 A HN 0.670 nan 8.150 nan 0.000 0.445 299 G N -0.730 108.067 108.800 -0.005 0.000 2.572 299 G HA2 0.053 3.998 3.960 -0.025 0.000 0.216 299 G HA3 0.053 3.998 3.960 -0.025 0.000 0.216 299 G C 1.368 176.240 174.900 -0.047 0.000 1.133 299 G CA 0.859 45.948 45.100 -0.018 0.000 0.791 299 G HN 0.506 nan 8.290 nan 0.000 0.538 300 I N -0.102 120.419 120.570 -0.082 0.000 2.585 300 I HA 0.160 4.315 4.170 -0.025 0.000 0.254 300 I C 2.251 178.331 176.117 -0.060 0.000 1.129 300 I CA 0.855 62.090 61.300 -0.109 0.000 1.455 300 I CB -0.021 37.859 38.000 -0.201 0.000 1.111 300 I HN 0.296 nan 8.210 nan 0.000 0.433 301 G N 2.003 110.776 108.800 -0.045 0.000 2.176 301 G HA2 -0.271 3.674 3.960 -0.025 0.000 0.253 301 G HA3 -0.271 3.674 3.960 -0.025 0.000 0.253 301 G C 0.078 174.965 174.900 -0.022 0.000 0.979 301 G CA 0.234 45.321 45.100 -0.021 0.000 0.641 301 G HN 0.383 nan 8.290 nan 0.000 0.530 302 I N 0.247 120.789 120.570 -0.047 0.000 2.722 302 I HA 0.435 4.590 4.170 -0.025 0.000 0.295 302 I C -0.749 175.319 176.117 -0.080 0.000 1.161 302 I CA -1.189 60.079 61.300 -0.052 0.000 1.032 302 I CB 1.502 39.468 38.000 -0.058 0.000 1.244 302 I HN 0.126 nan 8.210 nan 0.000 0.421 303 N N 7.106 125.755 118.700 -0.086 0.000 2.530 303 N HA 0.492 5.217 4.740 -0.025 0.000 0.273 303 N C -1.185 174.246 175.510 -0.133 0.000 1.173 303 N CA -0.086 52.878 53.050 -0.143 0.000 0.967 303 N CB 0.977 39.341 38.487 -0.206 0.000 1.109 303 N HN 0.344 nan 8.380 nan 0.000 0.453 304 I N 2.328 122.805 120.570 -0.156 0.000 2.468 304 I HA 0.214 4.369 4.170 -0.025 0.000 0.285 304 I C -0.910 175.129 176.117 -0.131 0.000 1.039 304 I CA -0.572 60.710 61.300 -0.031 0.000 1.074 304 I CB 1.064 39.105 38.000 0.067 0.000 1.228 304 I HN 0.417 nan 8.210 nan 0.000 0.436 305 F N 5.026 125.023 119.950 0.079 0.000 2.567 305 F HA 0.345 4.856 4.527 -0.028 0.000 0.352 305 F C 1.332 177.214 175.800 0.138 0.000 1.229 305 F CA -0.189 57.854 58.000 0.072 0.000 1.228 305 F CB 0.359 39.456 39.000 0.163 0.000 1.568 305 F HN 0.487 nan 8.300 nan 0.000 0.634 306 G N 1.016 109.923 108.800 0.180 0.000 2.509 306 G HA2 0.023 3.968 3.960 -0.025 0.000 0.269 306 G HA3 0.023 3.968 3.960 -0.025 0.000 0.269 306 G C 0.686 175.697 174.900 0.185 0.000 1.416 306 G CA -0.396 44.818 45.100 0.191 0.000 1.052 306 G HN 0.348 nan 8.290 nan 0.000 0.542 307 D N -0.990 119.520 120.400 0.183 0.000 2.149 307 D HA -0.133 4.492 4.640 -0.025 0.000 0.198 307 D C 2.712 179.131 176.300 0.199 0.000 0.990 307 D CA 0.705 54.823 54.000 0.196 0.000 0.839 307 D CB -0.386 40.589 40.800 0.292 0.000 0.948 307 D HN 0.052 nan 8.370 nan 0.000 0.460 308 V N 1.446 121.461 119.914 0.168 0.000 2.324 308 V HA -0.297 3.808 4.120 -0.025 0.000 0.250 308 V C 2.493 178.731 176.094 0.240 0.000 1.060 308 V CA 2.058 64.469 62.300 0.186 0.000 1.042 308 V CB -0.724 31.148 31.823 0.083 0.000 0.650 308 V HN 0.227 nan 8.190 nan 0.000 0.450 309 A N -0.572 122.374 122.820 0.211 0.000 1.874 309 A HA -0.033 4.272 4.320 -0.025 0.000 0.214 309 A C 2.148 179.968 177.584 0.394 0.000 1.189 309 A CA 1.366 53.599 52.037 0.327 0.000 0.615 309 A CB -0.449 18.709 19.000 0.262 0.000 0.830 309 A HN 0.481 nan 8.150 nan 0.000 0.443 310 L N 0.198 121.608 121.223 0.312 0.000 2.141 310 L HA -0.182 4.143 4.340 -0.025 0.000 0.209 310 L C 2.477 179.458 176.870 0.184 0.000 1.094 310 L CA 1.753 56.750 54.840 0.262 0.000 0.763 310 L CB -0.510 41.658 42.059 0.181 0.000 0.908 310 L HN 0.596 nan 8.230 nan 0.000 0.437 311 K N 0.733 121.241 120.400 0.180 0.000 2.439 311 K HA -0.013 4.292 4.320 -0.025 0.000 0.197 311 K C 1.674 178.461 176.600 0.311 0.000 1.041 311 K CA 1.027 57.406 56.287 0.153 0.000 0.970 311 K CB -0.100 32.467 32.500 0.112 0.000 0.773 311 K HN 0.175 nan 8.250 nan 0.000 0.479 312 A N 0.872 123.915 122.820 0.370 0.000 2.238 312 A HA 0.390 4.695 4.320 -0.025 0.000 0.208 312 A C 0.782 178.473 177.584 0.178 0.000 1.177 312 A CA 0.341 52.548 52.037 0.283 0.000 0.804 312 A CB -0.104 18.995 19.000 0.164 0.000 0.823 312 A HN 0.485 nan 8.150 nan 0.000 0.482 313 A N -1.351 121.586 122.820 0.194 0.000 2.527 313 A HA 0.669 4.974 4.320 -0.025 0.000 0.293 313 A C -1.060 176.595 177.584 0.118 0.000 1.117 313 A CA -0.596 51.539 52.037 0.164 0.000 0.723 313 A CB 0.641 19.808 19.000 0.278 0.000 1.313 313 A HN 0.507 nan 8.150 nan 0.000 0.411 314 F N 1.784 121.691 119.950 -0.072 0.000 2.405 314 F HA 0.581 5.092 4.527 -0.026 0.000 0.355 314 F C -0.634 174.964 175.800 -0.336 0.000 1.121 314 F CA -0.247 57.652 58.000 -0.168 0.000 1.112 314 F CB 1.099 40.024 39.000 -0.125 0.000 1.126 314 F HN 0.277 nan 8.300 nan 0.000 0.481 315 V N 7.051 126.478 119.914 -0.812 0.000 2.448 315 V HA 0.415 4.520 4.120 -0.025 0.000 0.295 315 V C -0.672 174.774 176.094 -1.080 0.000 1.025 315 V CA -0.914 60.804 62.300 -0.970 0.000 0.859 315 V CB 1.487 32.788 31.823 -0.870 0.000 0.988 315 V HN 0.537 nan 8.190 nan 0.000 0.431 316 V N 5.249 124.519 119.914 -1.074 0.000 2.347 316 V HA 0.455 4.560 4.120 -0.025 0.000 0.280 316 V C -0.636 174.860 176.094 -0.997 0.000 1.021 316 V CA -0.353 61.456 62.300 -0.818 0.000 0.847 316 V CB 1.133 32.691 31.823 -0.443 0.000 0.990 316 V HN 0.688 nan 8.190 nan 0.000 0.444 317 F N 3.663 122.950 119.950 -1.105 0.000 2.334 317 F HA 0.370 4.882 4.527 -0.025 0.000 0.365 317 F C 0.662 176.050 175.800 -0.687 0.000 1.124 317 F CA -0.552 56.603 58.000 -1.409 0.000 1.166 317 F CB 0.579 37.986 39.000 -2.656 0.000 1.355 317 F HN 0.490 nan 8.300 nan 0.000 0.532 318 N N 2.180 120.865 118.700 -0.024 0.000 2.415 318 N HA 0.222 4.947 4.740 -0.025 0.000 0.246 318 N C 0.647 176.471 175.510 0.523 0.000 1.078 318 N CA -0.182 52.999 53.050 0.218 0.000 0.942 318 N CB 1.165 39.728 38.487 0.128 0.000 1.140 318 N HN 0.641 nan 8.380 nan 0.000 0.501 319 G N 2.109 111.293 108.800 0.641 0.000 3.591 319 G HA2 0.400 4.345 3.960 -0.025 0.000 0.282 319 G HA3 0.400 4.345 3.960 -0.025 0.000 0.282 319 G C 0.515 175.593 174.900 0.297 0.000 1.238 319 G CA -0.037 45.450 45.100 0.645 0.000 0.993 319 G HN 0.787 nan 8.290 nan 0.000 0.542 320 A N -0.249 122.707 122.820 0.227 0.000 2.387 320 A HA 0.401 4.706 4.320 -0.025 0.000 0.251 320 A C 1.901 179.548 177.584 0.105 0.000 1.113 320 A CA 0.755 52.865 52.037 0.122 0.000 0.794 320 A CB 0.049 19.098 19.000 0.081 0.000 1.069 320 A HN 0.224 nan 8.150 nan 0.000 0.506 321 T N 0.294 114.881 114.554 0.055 0.000 2.759 321 T HA -0.071 4.264 4.350 -0.025 0.000 0.269 321 T C 0.844 175.559 174.700 0.025 0.000 1.042 321 T CA 2.045 64.165 62.100 0.034 0.000 1.140 321 T CB -0.348 68.528 68.868 0.014 0.000 0.864 321 T HN 0.662 nan 8.240 nan 0.000 0.455 322 T N 4.376 118.948 114.554 0.030 0.000 2.781 322 T HA 0.339 4.674 4.350 -0.025 0.000 0.305 322 T C -2.361 172.378 174.700 0.065 0.000 1.001 322 T CA -1.310 60.803 62.100 0.022 0.000 0.950 322 T CB 1.356 70.232 68.868 0.012 0.000 0.955 322 T HN 0.185 nan 8.240 nan 0.000 0.471 323 P HA 0.354 nan 4.420 nan 0.000 0.274 323 P C -0.401 177.030 177.300 0.218 0.000 1.231 323 P CA -0.319 62.913 63.100 0.219 0.000 0.790 323 P CB 0.903 32.743 31.700 0.234 0.000 0.951 324 T N -1.073 113.660 114.554 0.300 0.000 2.841 324 T HA 0.618 4.953 4.350 -0.025 0.000 0.296 324 T C -1.126 173.730 174.700 0.260 0.000 1.166 324 T CA -0.832 61.416 62.100 0.248 0.000 1.007 324 T CB 1.250 70.209 68.868 0.152 0.000 1.253 324 T HN 0.263 nan 8.240 nan 0.000 0.511 325 L N 0.987 122.274 121.223 0.108 0.000 2.362 325 L HA 0.830 5.155 4.340 -0.025 0.000 0.275 325 L C 0.053 176.702 176.870 -0.369 0.000 0.998 325 L CA -0.091 54.580 54.840 -0.281 0.000 0.820 325 L CB 1.503 43.309 42.059 -0.421 0.000 1.270 325 L HN 1.162 nan 8.230 nan 0.000 0.415 326 G N 3.273 111.659 108.800 -0.691 0.000 2.420 326 G HA2 0.652 4.597 3.960 -0.025 0.000 0.331 326 G HA3 0.652 4.597 3.960 -0.025 0.000 0.331 326 G C -1.652 172.665 174.900 -0.972 0.000 1.168 326 G CA -0.297 44.252 45.100 -0.919 0.000 0.936 326 G HN 0.343 nan 8.290 nan 0.000 0.479 327 F N 0.481 120.067 119.950 -0.606 0.000 2.540 327 F HA 0.718 5.231 4.527 -0.024 0.000 0.317 327 F C 0.407 175.984 175.800 -0.371 0.000 1.104 327 F CA -0.645 57.087 58.000 -0.447 0.000 0.913 327 F CB 2.774 41.558 39.000 -0.361 0.000 1.170 327 F HN 0.690 nan 8.300 nan 0.000 0.450 328 A N 1.522 124.276 122.820 -0.110 0.000 2.401 328 A HA 0.767 5.072 4.320 -0.025 0.000 0.310 328 A C -0.575 177.011 177.584 0.004 0.000 1.075 328 A CA -0.726 51.246 52.037 -0.109 0.000 0.746 328 A CB 1.109 19.930 19.000 -0.299 0.000 1.277 328 A HN 0.630 nan 8.150 nan 0.000 0.425 329 S N 0.618 116.313 115.700 -0.009 0.000 2.576 329 S HA 0.411 4.866 4.470 -0.025 0.000 0.272 329 S C 0.276 174.916 174.600 0.067 0.000 1.352 329 S CA 0.121 58.324 58.200 0.006 0.000 1.021 329 S CB 0.324 63.503 63.200 -0.034 0.000 0.887 329 S HN 0.788 nan 8.310 nan 0.000 0.542 330 K N 0.000 120.436 120.400 0.060 0.000 2.780 330 K HA 0.000 4.305 4.320 -0.025 0.000 0.191 330 K CA 0.000 56.332 56.287 0.074 0.000 0.838 330 K CB 0.000 32.576 32.500 0.127 0.000 1.064 330 K HN 0.000 nan 8.250 nan 0.000 0.543